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NCID-ZINC05411073

 MMsINC code: MMs02460127
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)=10.8576 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: 0.244632  Sterimol/B1: 3.0006  Sterimol/B2: 3.32651  Sterimol/B3: 4.07721
  Sterimol/B4: 4.16509  Sterimol/L: 9.41744 
 
 Surface and Volume Properties
  Accessible surface: 326.433  Positive charged surface: 197.813  Negative charged surface: 128.621  Volume: 141.125
  Hydrophobic surface: 147.364  Hydrophilic surface: 179.069
 
 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


MMs02460128
NCID-ZINC05411073