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PUBCHEM-ZINC05575382

 MMsINC code: MMs03311445
Type: Neutral
Formula: C10H18O3
SMILES:   O(C(=O)C(O)(\C=C/C)C(C)C)CC
InChI:   InChI=1/C10H18O3/c1-5-7-10(12,8(3)4)9(11)13-6-2/h5,7-8,12H,6H2,1-4H3/b7-5-/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=80.9227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.251 g/mol  logS: -1.68076  SlogP: 1.5127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168668  Sterimol/B1: 2.56052  Sterimol/B2: 3.60256  Sterimol/B3: 4.21704
  Sterimol/B4: 5.3098  Sterimol/L: 11.7444 
 
 Surface and Volume Properties
  Accessible surface: 405.219  Positive charged surface: 276.571  Negative charged surface: 128.649  Volume: 197.75
  Hydrophobic surface: 281.103  Hydrophilic surface: 124.116
 
 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.