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NCID-ZINC01556975

 MMsINC code: MMs02220285
Type: Neutral
Formula: C7H10O4
SMILES:   O1C(=O)C(CC1C)(C(O)=O)C
InChI:   InChI=1/C7H10O4/c1-4-3-7(2,5(8)9)6(10)11-4/h4H,3H2,1-2H3,(H,8,9)/t4-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=10.5791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -0.63062  SlogP: 0.4127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230775  Sterimol/B1: 2.98622  Sterimol/B2: 3.34932  Sterimol/B3: 3.70792
  Sterimol/B4: 4.13868  Sterimol/L: 10.18 
 
 Surface and Volume Properties
  Accessible surface: 327.792  Positive charged surface: 198.192  Negative charged surface: 129.6  Volume: 141.25
  Hydrophobic surface: 147.696  Hydrophilic surface: 180.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02220286
NCID-ZINC01556975