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MAYBRIDGE-ZINC00136657

 MMsINC code: MMs02138457
Type: Neutral
Formula: C7H10O4
SMILES:   OC(=O)C1CCCC1C(O)=O
InChI:   InChI=1/C7H10O4/c8-6(9)4-2-1-3-5(4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.02444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -0.16278  SlogP: 0.5719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182761  Sterimol/B1: 2.26377  Sterimol/B2: 2.80709  Sterimol/B3: 3.03797
  Sterimol/B4: 5.87406  Sterimol/L: 9.41392 
 
 Surface and Volume Properties
  Accessible surface: 326.811  Positive charged surface: 215.058  Negative charged surface: 111.754  Volume: 140.625
  Hydrophobic surface: 154.835  Hydrophilic surface: 171.976
 
 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


MMs02138458
MAYBRIDGE-ZINC00136657