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NCID-ZINC01767636

 MMsINC code: MMs02370262
Type: Neutral
Formula: C7H10O4
SMILES:   O(C(=O)C1CC1C(O)=O)CC
InChI:   InChI=1/C7H10O4/c1-2-11-7(10)5-3-4(5)6(8)9/h4-5H,2-3H2,1H3,(H,8,9)/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=10.7657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: -0.18533  SlogP: 0.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109433  Sterimol/B1: 2.63379  Sterimol/B2: 3.36939  Sterimol/B3: 3.68077
  Sterimol/B4: 4.45386  Sterimol/L: 10.5462 
 
 Surface and Volume Properties
  Accessible surface: 357.846  Positive charged surface: 234.377  Negative charged surface: 123.468  Volume: 146.5
  Hydrophobic surface: 196.929  Hydrophilic surface: 160.917
 
 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


MMs02370263
NCID-ZINC01767636