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NCID-ZINC04723078

 MMsINC code: MMs02398064
Type: Neutral
Formula: C11H20O2
SMILES:   OC(=O)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C11H20O2/c1-7(2)9-5-4-8(3)6-10(9)11(12)13/h7-10H,4-6H2,1-3H3,(H,12,13)/t8-,9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=63.6115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -3.50178  SlogP: 2.7794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265871  Sterimol/B1: 2.47059  Sterimol/B2: 4.53075  Sterimol/B3: 4.56392
  Sterimol/B4: 4.77234  Sterimol/L: 10.1933 
 
 Surface and Volume Properties
  Accessible surface: 381.004  Positive charged surface: 278.027  Negative charged surface: 102.977  Volume: 196.875
  Hydrophobic surface: 254.558  Hydrophilic surface: 126.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02398065
NCID-ZINC04723078