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ENAMINE-ZINC03335213

 MMsINC code: MMs01379350
Type: Neutral
Formula: C30H29NO6
SMILES:   O(c1ccc(cc1)C(CC)(C)C)c1ccc(NC(=O)COC(=O)c2cc(O)c3c(cccc3)c2
O)cc1
InChI:   InChI=1/C30H29NO6/c1-4-30(2,3)19-9-13-21(14-10-19)37-22-15-11-20(12-16-22)31-27(33)18-36-29(35)25-17-26(32)23-7-5-6-8-24(23)28(25)34/h5-17,32,34H,4,18H2,1-3H3,(H,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.563 g/mol  logS: -9.23453  SlogP: 6.5264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340155  Sterimol/B1: 3.14716  Sterimol/B2: 3.35714  Sterimol/B3: 5.34525
  Sterimol/B4: 7.1599  Sterimol/L: 26.6079 
 
 Surface and Volume Properties
  Accessible surface: 838.379  Positive charged surface: 508.168  Negative charged surface: 318.038  Volume: 477
  Hydrophobic surface: 624.856  Hydrophilic surface: 213.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.