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PUBCHEM-ZINC06003798

 MMsINC code: MMs03484840
Type: Neutral
Formula: C12H13N2O2+
SMILES:   O(C(=O)c1[n+](c[nH]c1)Cc1ccccc1)C
InChI:   InChI=1/C12H12N2O2/c1-16-12(15)11-7-13-9-14(11)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.248 g/mol  logS: -2.16127  SlogP: 1.4035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109804  Sterimol/B1: 2.522  Sterimol/B2: 3.52421  Sterimol/B3: 3.74984
  Sterimol/B4: 7.11011  Sterimol/L: 12.9638 
 
 Surface and Volume Properties
  Accessible surface: 435.958  Positive charged surface: 332.587  Negative charged surface: 103.37  Volume: 213.375
  Hydrophobic surface: 313.873  Hydrophilic surface: 122.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.