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APOLLO-ZINC00161915

 MMsINC code: MMs00046434
Type: Neutral
Formula: C12H11NO4
SMILES:   o1nc(-c2ccc(OC)cc2)c(C(O)=O)c1C
InChI:   InChI=1/C12H11NO4/c1-7-10(12(14)15)11(13-17-7)8-3-5-9(16-2)6-4-8/h3-6H,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=58.6809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.223 g/mol  logS: -2.75958  SlogP: 2.35682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309531  Sterimol/B1: 2.53297  Sterimol/B2: 3.60942  Sterimol/B3: 4.36876
  Sterimol/B4: 4.64743  Sterimol/L: 14.4814 
 
 Surface and Volume Properties
  Accessible surface: 436.286  Positive charged surface: 245.834  Negative charged surface: 190.452  Volume: 210.875
  Hydrophobic surface: 314.87  Hydrophilic surface: 121.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00046435
APOLLO-ZINC00161915