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PUBCHEM-ZINC06092340

 MMsINC code: MMs03538450
Type: Ionized
Formula: C9H13N2O2+
SMILES:   OC(=O)NCc1cc(ccc1)C[NH3+]
InChI:   InChI=1/C9H12N2O2/c10-5-7-2-1-3-8(4-7)6-11-9(12)13/h1-4,11H,5-6,10H2,(H,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.0196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.215 g/mol  logS: -0.83603  SlogP: 0.7289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101039  Sterimol/B1: 2.46032  Sterimol/B2: 2.71942  Sterimol/B3: 3.56195
  Sterimol/B4: 5.99494  Sterimol/L: 11.8302 
 
 Surface and Volume Properties
  Accessible surface: 397.791  Positive charged surface: 281.446  Negative charged surface: 116.345  Volume: 179.5
  Hydrophobic surface: 192.421  Hydrophilic surface: 205.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03538449
PUBCHEM-ZINC06092340