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NCID-ZINC01705502

 MMsINC code: MMs02334014
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-/m0/s1

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Potential Energy
Epot(MMFF94)=49.5837 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: 0.160162  Sterimol/B1: 2.37785  Sterimol/B2: 3.38191  Sterimol/B3: 3.4615
  Sterimol/B4: 5.98715  Sterimol/L: 12.4914 
 
 Surface and Volume Properties
  Accessible surface: 418.148  Positive charged surface: 290.002  Negative charged surface: 128.146  Volume: 198.625
  Hydrophobic surface: 293.624  Hydrophilic surface: 124.524
 
 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.