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NCID-ZINC01758335

 MMsINC code: MMs02365901
Type: Neutral
Formula: C11H9NO3
SMILES:   o1nc(cc1C(O)=O)Cc1ccccc1
InChI:   InChI=1/C11H9NO3/c13-11(14)10-7-9(12-15-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.197 g/mol  logS: -2.1094  SlogP: 1.96357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126526  Sterimol/B1: 2.1468  Sterimol/B2: 3.55708  Sterimol/B3: 3.56029
  Sterimol/B4: 4.87316  Sterimol/L: 13.2014 
 
 Surface and Volume Properties
  Accessible surface: 403.107  Positive charged surface: 215.301  Negative charged surface: 187.806  Volume: 186.125
  Hydrophobic surface: 281.171  Hydrophilic surface: 121.936
 
 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


MMs02365902
NCID-ZINC01758335