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NCID-ZINC05046170

 MMsINC code: MMs02431653
Type: Neutral
Formula: C10H16O2
SMILES:   O(C(=O)C)C1C2CC(CC2)C1C
InChI:   InChI=1/C10H16O2/c1-6-8-3-4-9(5-8)10(6)12-7(2)11/h6,8-10H,3-5H2,1-2H3/t6-,8-,9+,10-/m1/s1

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Potential Energy
Epot(MMFF94)=55.9841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -1.77871  SlogP: 1.9841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271635  Sterimol/B1: 2.40616  Sterimol/B2: 3.06526  Sterimol/B3: 3.62476
  Sterimol/B4: 5.77889  Sterimol/L: 10.644 
 
 Surface and Volume Properties
  Accessible surface: 363.547  Positive charged surface: 258.733  Negative charged surface: 104.814  Volume: 177.625
  Hydrophobic surface: 314.072  Hydrophilic surface: 49.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.