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PUBCHEM-ZINC00617012

 MMsINC code: MMs02713946
Type: Ionized
Formula: C13H13N2O2-
SMILES:   O=C([O-])c1[nH]nc(c1)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C13H14N2O2/c1-8(2)9-3-5-10(6-4-9)11-7-12(13(16)17)15-14-11/h3-8H,1-2H3,(H,14,15)(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.259 g/mol  logS: -4.10323  SlogP: 1.5636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488951  Sterimol/B1: 2.38715  Sterimol/B2: 3.58345  Sterimol/B3: 4.28912
  Sterimol/B4: 4.91075  Sterimol/L: 15.2078 
 
 Surface and Volume Properties
  Accessible surface: 457.512  Positive charged surface: 252.029  Negative charged surface: 205.483  Volume: 225.25
  Hydrophobic surface: 263.55  Hydrophilic surface: 193.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02713945
PUBCHEM-ZINC00617012