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PUBCHEM-ZINC03600922

 MMsINC code: MMs03018861
Type: Neutral
Formula: C10H19NO
SMILES:   O=C1NC(CCC(C1)C(C)C)C
InChI:   InChI=1/C10H19NO/c1-7(2)9-5-4-8(3)11-10(12)6-9/h7-9H,4-6H2,1-3H3,(H,11,12)/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=35.6466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -2.27205  SlogP: 1.9472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183598  Sterimol/B1: 2.02486  Sterimol/B2: 3.60608  Sterimol/B3: 4.36554
  Sterimol/B4: 4.82542  Sterimol/L: 10.4643 
 
 Surface and Volume Properties
  Accessible surface: 372.259  Positive charged surface: 262.872  Negative charged surface: 109.387  Volume: 186.375
  Hydrophobic surface: 247.592  Hydrophilic surface: 124.667
 
 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.