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NCID-ZINC01768110

 MMsINC code: MMs02370431
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)=48.4438 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: 0.30761  Sterimol/B1: 2.69816  Sterimol/B2: 3.70444  Sterimol/B3: 4.25014
  Sterimol/B4: 4.25911  Sterimol/L: 9.63534 
 
 Surface and Volume Properties
  Accessible surface: 335.577  Positive charged surface: 220.544  Negative charged surface: 115.033  Volume: 156.375
  Hydrophobic surface: 141.884  Hydrophilic surface: 193.693
 
 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


MMs02370432
NCID-ZINC01768110