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PUBCHEM-ZINC02559070

 MMsINC code: MMs02900934
Type: Neutral
Formula: C11H20O2
SMILES:   O(C(C)C1CC(CCC1)(C)C)C=O
InChI:   InChI=1/C11H20O2/c1-9(13-8-12)10-5-4-6-11(2,3)7-10/h8-10H,4-7H2,1-3H3/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=39.8536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -3.42701  SlogP: 2.7643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236457  Sterimol/B1: 2.79909  Sterimol/B2: 2.98571  Sterimol/B3: 4.23802
  Sterimol/B4: 5.08833  Sterimol/L: 10.6942 
 
 Surface and Volume Properties
  Accessible surface: 394.252  Positive charged surface: 279.807  Negative charged surface: 114.445  Volume: 201.875
  Hydrophobic surface: 271.908  Hydrophilic surface: 122.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.