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NCID-ZINC01768112

 MMsINC code: MMs02370433
Type: Neutral
Formula: C7H14O4
SMILES:   OC(C(C)C)(C(O)C)C(O)=O
InChI:   InChI=1/C7H14O4/c1-4(2)7(11,5(3)8)6(9)10/h4-5,8,11H,1-3H3,(H,9,10)/t5-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=49.2522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.185 g/mol  logS: -0.23926  SlogP: -0.1611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274117  Sterimol/B1: 3.23099  Sterimol/B2: 3.46107  Sterimol/B3: 4.21012
  Sterimol/B4: 4.51287  Sterimol/L: 9.63259 
 
 Surface and Volume Properties
  Accessible surface: 337.101  Positive charged surface: 227.994  Negative charged surface: 109.107  Volume: 154.625
  Hydrophobic surface: 147.76  Hydrophilic surface: 189.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02370434
NCID-ZINC01768112