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NCID-ZINC05838841

 MMsINC code: MMs02505144
Type: Ionized
Formula: C30H38NO11+
SMILES:   O(C(=O)\C=C\c1cc(OC)c(OC)c(OC)c1)C1C2[NH+](C(CC(OC(=O)c3cc(O
C)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/p+1/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)=181.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 588.63 g/mol  logS: -5.12296  SlogP: 1.309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212118  Sterimol/B1: 3.39438  Sterimol/B2: 5.97852  Sterimol/B3: 7.22334
  Sterimol/B4: 7.24578  Sterimol/L: 18.3087 
 
 Surface and Volume Properties
  Accessible surface: 776.02  Positive charged surface: 638.67  Negative charged surface: 137.35  Volume: 552.125
  Hydrophobic surface: 635.633  Hydrophilic surface: 140.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02505143
NCID-ZINC05838841