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ASINEX-ZINC04992770

 MMsINC code: MMs00424954
Type: Neutral
Formula: C11H9NO4
SMILES:   o1nc(cc1-c1ccccc1OC)C(O)=O
InChI:   InChI=1/C11H9NO4/c1-15-9-5-3-2-4-7(9)10-6-8(11(13)14)12-16-10/h2-6H,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.196 g/mol  logS: -2.59911  SlogP: 2.0484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326886  Sterimol/B1: 2.50864  Sterimol/B2: 2.66817  Sterimol/B3: 3.18057
  Sterimol/B4: 7.4712  Sterimol/L: 13.2835 
 
 Surface and Volume Properties
  Accessible surface: 419.725  Positive charged surface: 250.144  Negative charged surface: 169.58  Volume: 194
  Hydrophobic surface: 276.938  Hydrophilic surface: 142.787
 
 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


MMs00424955
ASINEX-ZINC04992770