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PUBCHEM-ZINC02613544

 MMsINC code: MMs02907267
Type: Neutral
Formula: C32H29NO8
SMILES:   O1C=C(Oc2ccccc2C(C)C)C(=O)c2c1cc(OC(=O)c1cc3c(cc1)C(=O)N(CCC
OCC)C3=O)cc2
InChI:   InChI=1/C32H29NO8/c1-4-38-15-7-14-33-30(35)23-12-10-20(16-25(23)31(33)36)32(37)40-21-11-13-24-27(17-21)39-18-28(29(24)34)41-26-9-6-5-8-22(26)19(2)3/h5-6,8-13,16-19H,4,7,14-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.583 g/mol  logS: -8.82697  SlogP: 5.5473  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0326971  Sterimol/B1: 2.22711  Sterimol/B2: 3.77559  Sterimol/B3: 5.34519
  Sterimol/B4: 9.13749  Sterimol/L: 26.0219 
 
 Surface and Volume Properties
  Accessible surface: 909.523  Positive charged surface: 550.214  Negative charged surface: 359.31  Volume: 517.625
  Hydrophobic surface: 694.193  Hydrophilic surface: 215.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.