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ASINEX-ZINC00268396

 MMsINC code: MMs00103820
Type: Neutral
Formula: C10H15NO2
SMILES:   o1c(ccc1C)C(=O)CCN(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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -1.53456  SlogP: 1.72242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407657  Sterimol/B1: 2.41596  Sterimol/B2: 2.59181  Sterimol/B3: 3.40959
  Sterimol/B4: 5.70234  Sterimol/L: 13.5461 
 
 Surface and Volume Properties
  Accessible surface: 418.82  Positive charged surface: 309.505  Negative charged surface: 109.315  Volume: 190.25
  Hydrophobic surface: 377.377  Hydrophilic surface: 41.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00103821
ASINEX-ZINC00268396