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VITASM-ZINC04711400

MMsINC code: MMs03959745

Type: Neutral
Formula: C27H21NO2
SMILES:   O(CCn1cc(c2c1cccc2)C(=O)c1ccccc1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C27H21NO2/c29-27(21-10-2-1-3-11-21)24-19-28(25-15-7-6-14-23(24)25)17-18-30-26-16-8-12-20-9-4-5-13-22(20)26/h1-16,19H,17-18H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.47 g/mol  logS: -7.3642  SlogP: 6.3709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962014  Sterimol/B1: 2.53957  Sterimol/B2: 4.2504  Sterimol/B3: 5.19825
  Sterimol/B4: 10.9957  Sterimol/L: 17.7156 
 
 Surface and Volume Properties
  Accessible surface: 692.062  Positive charged surface: 368.705  Negative charged surface: 307.809  Volume: 389.875
  Hydrophobic surface: 652.067  Hydrophilic surface: 39.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.