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ASINEX-ZINC00309653

 MMsINC code: MMs00115786
Type: Neutral
Formula: C10H9NO3
SMILES:   O=C1NC(c2c1cccc2)CC(O)=O
InChI:   InChI=1/C10H9NO3/c12-9(13)5-8-6-3-1-2-4-7(6)10(14)11-8/h1-4,8H,5H2,(H,11,14)(H,12,13)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.186 g/mol  logS: -1.53117  SlogP: 1.0413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582775  Sterimol/B1: 2.41661  Sterimol/B2: 2.99443  Sterimol/B3: 2.99936
  Sterimol/B4: 6.40719  Sterimol/L: 12.2358 
 
 Surface and Volume Properties
  Accessible surface: 372.726  Positive charged surface: 208.269  Negative charged surface: 164.457  Volume: 173.875
  Hydrophobic surface: 208.848  Hydrophilic surface: 163.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00115787
ASINEX-ZINC00309653