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PUBCHEM-ZINC02023570

 MMsINC code: MMs02857342
Type: Neutral
Formula: C11H20O
SMILES:   OC(CC\C=C(/CC)\C)(C=C)C
InChI:   InChI=1/C11H20O/c1-5-10(3)8-7-9-11(4,12)6-2/h6,8,12H,2,5,7,9H2,1,3-4H3/b10-8+/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=36.3516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -2.59428  SlogP: 3.0599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106979  Sterimol/B1: 2.21539  Sterimol/B2: 2.44564  Sterimol/B3: 4.24177
  Sterimol/B4: 4.67036  Sterimol/L: 13.1939 
 
 Surface and Volume Properties
  Accessible surface: 421.622  Positive charged surface: 282.691  Negative charged surface: 138.93  Volume: 202.5
  Hydrophobic surface: 299.335  Hydrophilic surface: 122.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.