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COMGENEX-ZINC06677081

 MMsINC code: MMs01179510
Type: Neutral
Formula: C27H29NO3
SMILES:   O1c2cc(ccc2OC1)CCC(=O)N(Cc1ccccc1)C(CCc1ccccc1)C
InChI:   InChI=1/C27H29NO3/c1-21(12-13-22-8-4-2-5-9-22)28(19-24-10-6-3-7-11-24)27(29)17-15-23-14-16-25-26(18-23)31-20-30-25/h2-11,14,16,18,21H,12-13,15,17,19-20H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.533 g/mol  logS: -5.44976  SlogP: 5.66434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103752  Sterimol/B1: 2.74631  Sterimol/B2: 5.12197  Sterimol/B3: 6.35248
  Sterimol/B4: 8.01386  Sterimol/L: 18.8212 
 
 Surface and Volume Properties
  Accessible surface: 722.797  Positive charged surface: 438.198  Negative charged surface: 284.599  Volume: 423.125
  Hydrophobic surface: 624.614  Hydrophilic surface: 98.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.