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NCID-ZINC01669164

 MMsINC code: MMs02305290
Type: Neutral
Formula: C8H10O4
SMILES:   OC(=O)C1CC(C=CC1)C(O)=O
InChI:   InChI=1/C8H10O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=11.7719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.164 g/mol  logS: 0.16647  SlogP: 0.738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20965  Sterimol/B1: 2.54197  Sterimol/B2: 3.08877  Sterimol/B3: 3.639
  Sterimol/B4: 4.99791  Sterimol/L: 10.4412 
 
 Surface and Volume Properties
  Accessible surface: 337.203  Positive charged surface: 215.368  Negative charged surface: 121.834  Volume: 149.75
  Hydrophobic surface: 137.547  Hydrophilic surface: 199.656
 
 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


MMs02305291
NCID-ZINC01669164