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NCID-ZINC01615485

 MMsINC code: MMs02265143
Type: Neutral
Formula: C7H15NO
SMILES:   O(C)C1CC(N)CCC1
InChI:   InChI=1/C7H15NO/c1-9-7-4-2-3-6(8)5-7/h6-7H,2-5,8H2,1H3/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=9.8138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.38046  SlogP: 0.9027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228276  Sterimol/B1: 2.48145  Sterimol/B2: 2.83904  Sterimol/B3: 3.9085
  Sterimol/B4: 4.94858  Sterimol/L: 9.57878 
 
 Surface and Volume Properties
  Accessible surface: 325.26  Positive charged surface: 282.396  Negative charged surface: 42.8637  Volume: 144.625
  Hydrophobic surface: 262.452  Hydrophilic surface: 62.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02265144
NCID-ZINC01615485