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NCID-ZINC01687329

 MMsINC code: MMs02320070
Type: Neutral
Formula: C7H15NO
SMILES:   O=CNC(CCCC)C
InChI:   InChI=1/C7H15NO/c1-3-4-5-7(2)8-6-9/h6-7H,3-5H2,1-2H3,(H,8,9)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.52051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -1.54602  SlogP: 1.3111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101087  Sterimol/B1: 2.70169  Sterimol/B2: 2.93157  Sterimol/B3: 3.75447
  Sterimol/B4: 4.20414  Sterimol/L: 10.9267 
 
 Surface and Volume Properties
  Accessible surface: 347.972  Positive charged surface: 265.262  Negative charged surface: 82.7107  Volume: 149.625
  Hydrophobic surface: 231.189  Hydrophilic surface: 116.783
 
 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.