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PUBCHEM-ZINC02048272

 MMsINC code: MMs02865727
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(NC(CC)C)CC(C)C
InChI:   InChI=1/C9H19NO/c1-5-8(4)10-9(11)6-7(2)3/h7-8H,5-6H2,1-4H3,(H,10,11)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=9.82314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -1.85887  SlogP: 1.9472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120066  Sterimol/B1: 2.04954  Sterimol/B2: 3.00249  Sterimol/B3: 3.45423
  Sterimol/B4: 5.83614  Sterimol/L: 12.1011 
 
 Surface and Volume Properties
  Accessible surface: 399.616  Positive charged surface: 294.552  Negative charged surface: 105.064  Volume: 183.75
  Hydrophobic surface: 290.507  Hydrophilic surface: 109.109
 
 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.