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IBS-ZINC00238450

 MMsINC code: MMs01733434
Type: Neutral
Formula: C11H9NO4
SMILES:   o1nc(cc1)CC(=O)c1ccc(O)cc1O
InChI:   InChI=1/C11H9NO4/c13-8-1-2-9(11(15)6-8)10(14)5-7-3-4-16-12-7/h1-4,6,13,15H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.196 g/mol  logS: -1.59453  SlogP: 1.51117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295595  Sterimol/B1: 2.48679  Sterimol/B2: 2.66691  Sterimol/B3: 3.03231
  Sterimol/B4: 5.67593  Sterimol/L: 14.2444 
 
 Surface and Volume Properties
  Accessible surface: 411.296  Positive charged surface: 218.754  Negative charged surface: 192.542  Volume: 191.75
  Hydrophobic surface: 272.571  Hydrophilic surface: 138.725
 
 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: no related molecules available.