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NCID-ZINC04801871

 MMsINC code: MMs02407112
Type: Neutral
Formula: C7H10O4
SMILES:   OC(=O)C1CC(CC1)C(O)=O
InChI:   InChI=1/C7H10O4/c8-6(9)4-1-2-5(3-4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5+

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Potential Energy
Epot(MMFF94)=5.26111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: 0.15067  SlogP: 0.5719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145006  Sterimol/B1: 2.40754  Sterimol/B2: 2.54635  Sterimol/B3: 3.46282
  Sterimol/B4: 4.6897  Sterimol/L: 11.0942 
 
 Surface and Volume Properties
  Accessible surface: 331.025  Positive charged surface: 218.422  Negative charged surface: 112.603  Volume: 140.125
  Hydrophobic surface: 148.776  Hydrophilic surface: 182.249
 
 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


MMs02407113
NCID-ZINC04801871