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NCID-ZINC01583157

 MMsINC code: MMs02240052
Type: Neutral
Formula: C7H15NO
SMILES:   O=C(NCC(CC)C)C
InChI:   InChI=1/C7H15NO/c1-4-6(2)5-8-7(3)9/h6H,4-5H2,1-3H3,(H,8,9)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=5.12638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -1.01644  SlogP: 1.1686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824927  Sterimol/B1: 2.56495  Sterimol/B2: 3.26384  Sterimol/B3: 3.49234
  Sterimol/B4: 3.55051  Sterimol/L: 11.8476 
 
 Surface and Volume Properties
  Accessible surface: 348.622  Positive charged surface: 243.43  Negative charged surface: 105.191  Volume: 148.875
  Hydrophobic surface: 254.821  Hydrophilic surface: 93.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.