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KEYORGANICS-ZINC01390752

 MMsINC code: MMs02099515
Type: Neutral
Formula: C11H11NO3
SMILES:   o1c2c(nc1CC)cc(cc2)CC(O)=O
InChI:   InChI=1/C11H11NO3/c1-2-10-12-8-5-7(6-11(13)14)3-4-9(8)15-10/h3-5H,2,6H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.213 g/mol  logS: -2.23982  SlogP: 2.01724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567892  Sterimol/B1: 2.35466  Sterimol/B2: 2.91479  Sterimol/B3: 3.85376
  Sterimol/B4: 4.83522  Sterimol/L: 14.3734 
 
 Surface and Volume Properties
  Accessible surface: 417.18  Positive charged surface: 276.119  Negative charged surface: 141.061  Volume: 191.5
  Hydrophobic surface: 259.472  Hydrophilic surface: 157.708
 
 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


MMs02099516
KEYORGANICS-ZINC01390752