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PUBCHEM-ZINC00373600

 MMsINC code: MMs02666391
Type: Ionized
Formula: C19H16NO2-
SMILES:   O=C([O-])c1cc(nc2c1cc(cc2C)C)-c1cc(ccc1)C
InChI:   InChI=1/C19H17NO2/c1-11-5-4-6-14(8-11)17-10-16(19(21)22)15-9-12(2)7-13(3)18(15)20-17/h4-10H,1-3H3,(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.342 g/mol  logS: -5.70676  SlogP: 3.19056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265411  Sterimol/B1: 2.39307  Sterimol/B2: 3.2916  Sterimol/B3: 3.44552
  Sterimol/B4: 8.1082  Sterimol/L: 15.1819 
 
 Surface and Volume Properties
  Accessible surface: 537.077  Positive charged surface: 282.601  Negative charged surface: 244.995  Volume: 290.75
  Hydrophobic surface: 440.335  Hydrophilic surface: 96.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02666390
PUBCHEM-ZINC00373600