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PUBCHEM-ZINC05224855

 MMsINC code: MMs03225426
Type: Neutral
Formula: C7H10O4
SMILES:   OC(=O)CC1CC1CC(O)=O
InChI:   InChI=1/C7H10O4/c8-6(9)2-4-1-5(4)3-7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=21.4155 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: 0.108585  Sterimol/B1: 2.46963  Sterimol/B2: 2.50509  Sterimol/B3: 3.9993
  Sterimol/B4: 4.22911  Sterimol/L: 12.7739 
 
 Surface and Volume Properties
  Accessible surface: 351.895  Positive charged surface: 220.114  Negative charged surface: 131.78  Volume: 145.25
  Hydrophobic surface: 133.764  Hydrophilic surface: 218.131
 
 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


MMs03225427
PUBCHEM-ZINC05224855