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CHEMBRIDGE-ZINC04844508

 MMsINC code: MMs00800914
Type: Neutral
Formula: C26H21NO3
SMILES:   Oc1ccccc1N1C(=O)C2C(C(C=CC2c2ccccc2)c2ccccc2)C1=O
InChI:   InChI=1/C26H21NO3/c28-22-14-8-7-13-21(22)27-25(29)23-19(17-9-3-1-4-10-17)15-16-20(24(23)26(27)30)18-11-5-2-6-12-18/h1-16,19-20,23-24,28H/t19-,20-,23+,24+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.458 g/mol  logS: -5.23066  SlogP: 4.6352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198571  Sterimol/B1: 3.52106  Sterimol/B2: 4.25848  Sterimol/B3: 5.439
  Sterimol/B4: 8.26608  Sterimol/L: 14.5819 
 
 Surface and Volume Properties
  Accessible surface: 609.306  Positive charged surface: 352.685  Negative charged surface: 256.621  Volume: 376.125
  Hydrophobic surface: 526.305  Hydrophilic surface: 83.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.