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NCID-ZINC01562193

 MMsINC code: MMs02224206
Type: Neutral
Formula: C10H9NO3
SMILES:   OC(C(O)=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C10H9NO3/c12-9(10(13)14)7-5-11-8-4-2-1-3-6(7)8/h1-5,9,11-12H,(H,13,14)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.186 g/mol  logS: -1.44164  SlogP: 1.3814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992671  Sterimol/B1: 2.46017  Sterimol/B2: 2.66913  Sterimol/B3: 3.51573
  Sterimol/B4: 5.80614  Sterimol/L: 11.2496 
 
 Surface and Volume Properties
  Accessible surface: 371.058  Positive charged surface: 199.931  Negative charged surface: 166.695  Volume: 173.25
  Hydrophobic surface: 194.324  Hydrophilic surface: 176.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02224207
NCID-ZINC01562193