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NCID-ZINC01597699

 MMsINC code: MMs02251529
Type: Neutral
Formula: C11H20O3
SMILES:   O(C(=O)CC(O)\C(=C/CCC)\CC)C
InChI:   InChI=1/C11H20O3/c1-4-6-7-9(5-2)10(12)8-11(13)14-3/h7,10,12H,4-6,8H2,1-3H3/b9-7-/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=35.1184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.278 g/mol  logS: -2.06733  SlogP: 2.0469  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101726  Sterimol/B1: 2.07632  Sterimol/B2: 2.90199  Sterimol/B3: 3.52003
  Sterimol/B4: 8.44469  Sterimol/L: 13.4175 
 
 Surface and Volume Properties
  Accessible surface: 454.119  Positive charged surface: 335.622  Negative charged surface: 118.497  Volume: 217.125
  Hydrophobic surface: 333.86  Hydrophilic surface: 120.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.