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PHARMEK-ZINC01276062

 MMsINC code: MMs02620463
Type: Neutral
Formula: C24H21NO3
SMILES:   o1c2CC(c3c([nH]c4c3cccc4)-c2c(C)c1C(OCC)=O)c1ccccc1
InChI:   InChI=1/C24H21NO3/c1-3-27-24(26)23-14(2)20-19(28-23)13-17(15-9-5-4-6-10-15)21-16-11-7-8-12-18(16)25-22(20)21/h4-12,17,25H,3,13H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.436 g/mol  logS: -6.70522  SlogP: 5.60099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401988  Sterimol/B1: 3.51594  Sterimol/B2: 3.71921  Sterimol/B3: 4.00106
  Sterimol/B4: 7.84461  Sterimol/L: 17.5403 
 
 Surface and Volume Properties
  Accessible surface: 634.704  Positive charged surface: 392.152  Negative charged surface: 238.434  Volume: 360.75
  Hydrophobic surface: 554.193  Hydrophilic surface: 80.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.