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CHEMBRIDGE-ZINC02835898

 MMsINC code: MMs00722776
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-/m0/s1

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Potential Energy
Epot(MMFF94)=33.4649 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: 0.0955968  Sterimol/B1: 2.54999  Sterimol/B2: 2.73694  Sterimol/B3: 3.78113
  Sterimol/B4: 5.21547  Sterimol/L: 13.2349 
 
 Surface and Volume Properties
  Accessible surface: 423.78  Positive charged surface: 315.786  Negative charged surface: 107.994  Volume: 202.125
  Hydrophobic surface: 276.755  Hydrophilic surface: 147.025
 
 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


MMs00722777
CHEMBRIDGE-ZINC02835898