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NCID-ZINC01666699

 MMsINC code: MMs02302845
Type: Neutral
Formula: C8H15NO2
SMILES:   O(C(C)C)C(=O)N1CCCC1
InChI:   InChI=1/C8H15NO2/c1-7(2)11-8(10)9-5-3-4-6-9/h7H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.1013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.94074  SlogP: 1.6272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107638  Sterimol/B1: 2.2383  Sterimol/B2: 2.75024  Sterimol/B3: 4.00338
  Sterimol/B4: 4.21139  Sterimol/L: 11.7144 
 
 Surface and Volume Properties
  Accessible surface: 382.246  Positive charged surface: 294.784  Negative charged surface: 87.4624  Volume: 166
  Hydrophobic surface: 304.57  Hydrophilic surface: 77.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.