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NCID-ZINC05838841

 MMsINC code: MMs02505143
Type: Neutral
Formula: C30H37NO11
SMILES:   O(C(=O)\C=C\c1cc(OC)c(OC)c(OC)c1)C1C2N(C(CC(OC(=O)c3cc(OC)c(
OC)c(OC)c3)C2)C1O)C
InChI:   InChI=1/C30H37NO11/c1-31-19-14-18(41-30(34)17-12-23(37-4)29(40-7)24(13-17)38-5)15-20(31)27(26(19)33)42-25(32)9-8-16-10-21(35-2)28(39-6)22(11-16)36-3/h8-13,18-20,26-27,33H,14-15H2,1-7H3/b9-8+/t18-,19-,20+,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=418.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 587.622 g/mol  logS: -5.14735  SlogP: 2.7261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132631  Sterimol/B1: 3.02597  Sterimol/B2: 4.47605  Sterimol/B3: 5.58736
  Sterimol/B4: 7.02329  Sterimol/L: 18.3375 
 
 Surface and Volume Properties
  Accessible surface: 729.726  Positive charged surface: 601.99  Negative charged surface: 127.736  Volume: 525.375
  Hydrophobic surface: 630.732  Hydrophilic surface: 98.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02505144
NCID-ZINC05838841