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NCID-ZINC01663874

 MMsINC code: MMs02300195
Type: Neutral
Formula: C9H16O
SMILES:   O=C(C)C1CCC(C)C1C
InChI:   InChI=1/C9H16O/c1-6-4-5-9(7(6)2)8(3)10/h6-7,9H,4-5H2,1-3H3/t6-,7+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=24.8841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.29899  SlogP: 2.2576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247995  Sterimol/B1: 2.55644  Sterimol/B2: 3.23797  Sterimol/B3: 4.52284
  Sterimol/B4: 4.60315  Sterimol/L: 10.3449 
 
 Surface and Volume Properties
  Accessible surface: 345.372  Positive charged surface: 240.431  Negative charged surface: 104.941  Volume: 161.875
  Hydrophobic surface: 276.819  Hydrophilic surface: 68.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.