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PUBCHEM-ZINC02043546

 MMsINC code: MMs02864093
Type: Neutral
Formula: C10H20O3
SMILES:   OC(CCCC(CC(O)=O)C)(C)C
InChI:   InChI=1/C10H20O3/c1-8(7-9(11)12)5-4-6-10(2,3)13/h8,13H,4-7H2,1-3H3,(H,11,12)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=25.5302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.267 g/mol  logS: -1.55593  SlogP: 2.0384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886719  Sterimol/B1: 2.11787  Sterimol/B2: 2.49177  Sterimol/B3: 4.38269
  Sterimol/B4: 4.42172  Sterimol/L: 14.3339 
 
 Surface and Volume Properties
  Accessible surface: 425.259  Positive charged surface: 300.593  Negative charged surface: 124.667  Volume: 199.875
  Hydrophobic surface: 243.128  Hydrophilic surface: 182.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02864094
PUBCHEM-ZINC02043546