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NCID-ZINC05835435

 MMsINC code: MMs02504526
Type: Neutral
Formula: C30H35NO7S
SMILES:   S(C)C1=CC=C2C(=CC1=O)C(NCc1ccc(OC)c(OC)c1OC)CCc1c2c(OC)c(OC)
c(OC)c1
InChI:   InChI=1/C30H35NO7S/c1-33-23-12-9-18(27(35-3)28(23)36-4)16-31-21-11-8-17-14-24(34-2)29(37-5)30(38-6)26(17)19-10-13-25(39-7)22(32)15-20(19)21/h9-10,12-15,21,31H,8,11,16H2,1-7H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=252.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.676 g/mol  logS: -6.65546  SlogP: 5.24857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19876  Sterimol/B1: 3.95516  Sterimol/B2: 5.96561  Sterimol/B3: 6.17997
  Sterimol/B4: 10.0226  Sterimol/L: 17.7816 
 
 Surface and Volume Properties
  Accessible surface: 851.961  Positive charged surface: 654.665  Negative charged surface: 197.296  Volume: 522.875
  Hydrophobic surface: 729.843  Hydrophilic surface: 122.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02504527
NCID-ZINC05835435