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IBS-ZINC00120513

 MMsINC code: MMs01730287
Type: Neutral
Formula: C11H9NO3
SMILES:   O(C)c1cc(nc2c1cccc2)C(O)=O
InChI:   InChI=1/C11H9NO3/c1-15-10-6-9(11(13)14)12-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.197 g/mol  logS: -2.14612  SlogP: 1.9416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110894  Sterimol/B1: 2.37318  Sterimol/B2: 2.3772  Sterimol/B3: 2.57412
  Sterimol/B4: 8.13192  Sterimol/L: 11.209 
 
 Surface and Volume Properties
  Accessible surface: 396.373  Positive charged surface: 246.331  Negative charged surface: 144.36  Volume: 184.875
  Hydrophobic surface: 266.859  Hydrophilic surface: 129.514
 
 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


MMs01730288
IBS-ZINC00120513