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CHEMBRIDGE-ZINC02566589

 MMsINC code: MMs00712341
Type: Neutral
Formula: C10H20O3
SMILES:   O(C(CCCC(C(O)=O)C)(C)C)C
InChI:   InChI=1/C10H20O3/c1-8(9(11)12)6-5-7-10(2,3)13-4/h8H,5-7H2,1-4H3,(H,11,12)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=33.3865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.267 g/mol  logS: -1.07244  SlogP: 2.3024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11258  Sterimol/B1: 2.18827  Sterimol/B2: 2.83209  Sterimol/B3: 4.62369
  Sterimol/B4: 4.82133  Sterimol/L: 13.3015 
 
 Surface and Volume Properties
  Accessible surface: 422.334  Positive charged surface: 314.212  Negative charged surface: 108.122  Volume: 202.375
  Hydrophobic surface: 275.764  Hydrophilic surface: 146.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00712342
CHEMBRIDGE-ZINC02566589