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ENAMINE-ZINC02626813

 MMsINC code: MMs01259370
Type: Neutral
Formula: C29H25NO6
SMILES:   o1c2c(cccc2)c(COc2ccccc2)c1C(OCC(=O)c1cc(n(Cc2occc2)c1C)C)=O
InChI:   InChI=1/C29H25NO6/c1-19-15-24(20(2)30(19)16-22-11-8-14-33-22)26(31)18-35-29(32)28-25(17-34-21-9-4-3-5-10-21)23-12-6-7-13-27(23)36-28/h3-15H,16-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.52 g/mol  logS: -7.76587  SlogP: 6.64394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405052  Sterimol/B1: 3.51629  Sterimol/B2: 4.23676  Sterimol/B3: 4.72002
  Sterimol/B4: 10.4623  Sterimol/L: 19.8719 
 
 Surface and Volume Properties
  Accessible surface: 813.809  Positive charged surface: 453.357  Negative charged surface: 355.249  Volume: 461.75
  Hydrophobic surface: 711.634  Hydrophilic surface: 102.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.