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PUBCHEM-ZINC03757803

 MMsINC code: MMs03072361
Type: Ionized
Formula: C13H12NO2-
SMILES:   O=C([O-])c1cc(nc2c1cccc2C)CC
InChI:   InChI=1/C13H13NO2/c1-3-9-7-11(13(15)16)10-6-4-5-8(2)12(10)14-9/h4-7H,3H2,1-2H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.244 g/mol  logS: -2.8789  SlogP: 1.46909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617548  Sterimol/B1: 2.11149  Sterimol/B2: 3.4482  Sterimol/B3: 3.97257
  Sterimol/B4: 6.67376  Sterimol/L: 11.9402 
 
 Surface and Volume Properties
  Accessible surface: 426.805  Positive charged surface: 235.157  Negative charged surface: 186.229  Volume: 210.875
  Hydrophobic surface: 311.881  Hydrophilic surface: 114.924
 
 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:


MMs03072360
PUBCHEM-ZINC03757803