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PUBCHEM-ZINC06393135

 MMsINC code: MMs03704110
Type: Neutral
Formula: C21H17NO3
SMILES:   OC(=O)c1ccccc1NC(C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H17NO3/c23-20(16-11-5-2-6-12-16)19(15-9-3-1-4-10-15)22-18-14-8-7-13-17(18)21(24)25/h1-14,19,22H,(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.371 g/mol  logS: -5.01789  SlogP: 4.5164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244003  Sterimol/B1: 2.51339  Sterimol/B2: 3.2584  Sterimol/B3: 6.23232
  Sterimol/B4: 7.82461  Sterimol/L: 14.7782 
 
 Surface and Volume Properties
  Accessible surface: 577.457  Positive charged surface: 304.04  Negative charged surface: 273.418  Volume: 320.125
  Hydrophobic surface: 466.685  Hydrophilic surface: 110.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03704111
PUBCHEM-ZINC06393135