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NCID-ZINC01592456

 MMsINC code: MMs02246970
Type: Neutral
Formula: C8H7NO5
SMILES:   Oc1cnc(C)c(C(O)=O)c1C(O)=O
InChI:   InChI=1/C8H7NO5/c1-3-5(7(11)12)6(8(13)14)4(10)2-9-3/h2,10H,1H3,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=39.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.146 g/mol  logS: -0.01698  SlogP: 0.49202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938984  Sterimol/B1: 2.67511  Sterimol/B2: 3.16127  Sterimol/B3: 4.1723
  Sterimol/B4: 5.20946  Sterimol/L: 9.27184 
 
 Surface and Volume Properties
  Accessible surface: 365.469  Positive charged surface: 219.392  Negative charged surface: 146.077  Volume: 159.625
  Hydrophobic surface: 142.979  Hydrophilic surface: 222.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02246971
NCID-ZINC01592456