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NCID-ZINC01712685

 MMsINC code: MMs02339413
Type: Neutral
Formula: C7H15NO2
SMILES:   OC(C(=O)NCCCC)C
InChI:   InChI=1/C7H15NO2/c1-3-4-5-8-7(10)6(2)9/h6,9H,3-5H2,1-2H3,(H,8,10)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=12.1435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: -0.93198  SlogP: 0.2835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550223  Sterimol/B1: 2.80466  Sterimol/B2: 2.93581  Sterimol/B3: 3.03355
  Sterimol/B4: 4.13261  Sterimol/L: 12.6375 
 
 Surface and Volume Properties
  Accessible surface: 370.212  Positive charged surface: 270.09  Negative charged surface: 100.122  Volume: 155.375
  Hydrophobic surface: 235.052  Hydrophilic surface: 135.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.