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PUBCHEM-ZINC05940004

 MMsINC code: MMs03453766
Type: Neutral
Formula: C12H11NO3
SMILES:   OC(Cc1nc2c(cc1)cccc2)C(O)=O
InChI:   InChI=1/C12H11NO3/c14-11(12(15)16)7-9-6-5-8-3-1-2-4-10(8)13-9/h1-6,11,14H,7H2,(H,15,16)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -1.95467  SlogP: 1.22277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528339  Sterimol/B1: 3.22416  Sterimol/B2: 3.37717  Sterimol/B3: 3.73422
  Sterimol/B4: 4.77912  Sterimol/L: 13.5774 
 
 Surface and Volume Properties
  Accessible surface: 426.827  Positive charged surface: 237.106  Negative charged surface: 184.185  Volume: 202.75
  Hydrophobic surface: 278.085  Hydrophilic surface: 148.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03453767
PUBCHEM-ZINC05940004