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ASINEX-ZINC00268396

 MMsINC code: MMs00103821
Type: Ionized
Formula: C10H16NO2+
SMILES:   o1c(ccc1C)C(=O)CC[NH+](C)C
InChI:   InChI=1/C10H15NO2/c1-8-4-5-10(13-8)9(12)6-7-11(2)3/h4-5H,6-7H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.243 g/mol  logS: -1.51017  SlogP: 0.30532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489057  Sterimol/B1: 2.16632  Sterimol/B2: 2.69082  Sterimol/B3: 3.51563
  Sterimol/B4: 6.02547  Sterimol/L: 13.2267 
 
 Surface and Volume Properties
  Accessible surface: 428.001  Positive charged surface: 322.203  Negative charged surface: 105.799  Volume: 195.75
  Hydrophobic surface: 331.13  Hydrophilic surface: 96.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00103820
ASINEX-ZINC00268396