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PUBCHEM-ZINC06095310

 MMsINC code: MMs03541382
Type: Ionized
Formula: C9H13N2O2+
SMILES:   Oc1ccccc1C[NH2+]CC(=O)N
InChI:   InChI=1/C9H12N2O2/c10-9(13)6-11-5-7-3-1-2-4-8(7)12/h1-4,11-12H,5-6H2,(H2,10,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.215 g/mol  logS: -1.0176  SlogP: -0.7927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444582  Sterimol/B1: 3.00941  Sterimol/B2: 3.06191  Sterimol/B3: 3.21727
  Sterimol/B4: 4.79404  Sterimol/L: 13.2205 
 
 Surface and Volume Properties
  Accessible surface: 396.368  Positive charged surface: 272.03  Negative charged surface: 124.338  Volume: 179.875
  Hydrophobic surface: 226.984  Hydrophilic surface: 169.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03541381
PUBCHEM-ZINC06095310