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PUBCHEM-ZINC01096771

 MMsINC code: MMs02769231
Type: Neutral
Formula: C11H9NO3
SMILES:   o1nc(cc1CC(O)=O)-c1ccccc1
InChI:   InChI=1/C11H9NO3/c13-11(14)7-9-6-10(12-15-9)8-4-2-1-3-5-8/h1-6H,7H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.197 g/mol  logS: -2.6102  SlogP: 1.96867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042021  Sterimol/B1: 3.03961  Sterimol/B2: 3.15052  Sterimol/B3: 3.51004
  Sterimol/B4: 4.1861  Sterimol/L: 13.9465 
 
 Surface and Volume Properties
  Accessible surface: 407.053  Positive charged surface: 213.559  Negative charged surface: 193.494  Volume: 185
  Hydrophobic surface: 281.158  Hydrophilic surface: 125.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02769232
PUBCHEM-ZINC01096771