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NCID-ZINC01583158

 MMsINC code: MMs02240053
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(NC(C(CC)C)C)C
InChI:   InChI=1/C8H17NO/c1-5-6(2)7(3)9-8(4)10/h6-7H,5H2,1-4H3,(H,9,10)/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=13.6908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -1.34365  SlogP: 1.5571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994389  Sterimol/B1: 2.57045  Sterimol/B2: 3.40039  Sterimol/B3: 3.43699
  Sterimol/B4: 4.31169  Sterimol/L: 11.9746 
 
 Surface and Volume Properties
  Accessible surface: 361.746  Positive charged surface: 243.892  Negative charged surface: 117.854  Volume: 168
  Hydrophobic surface: 256.931  Hydrophilic surface: 104.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.