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ACROSORGANICS-ZINC00119714

 MMsINC code: MMs00004170
Type: Neutral
Formula: C11H9NO3
SMILES:   Oc1c(c2c(nc1C)cccc2)C(O)=O
InChI:   InChI=1/C11H9NO3/c1-6-10(13)9(11(14)15)7-4-2-3-5-8(7)12-6/h2-5,13H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.197 g/mol  logS: -1.89426  SlogP: 1.94702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434976  Sterimol/B1: 2.6671  Sterimol/B2: 2.82231  Sterimol/B3: 3.07142
  Sterimol/B4: 7.23507  Sterimol/L: 10.8629 
 
 Surface and Volume Properties
  Accessible surface: 390  Positive charged surface: 216.642  Negative charged surface: 168.04  Volume: 183.75
  Hydrophobic surface: 248.78  Hydrophilic surface: 141.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00004171
ACROSORGANICS-ZINC00119714