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CHEMBLOCK-ZINC01710744

 MMsINC code: MMs00528653
Type: Neutral
Formula: C12H11NO3
SMILES:   O(CC(O)=O)c1c2nc(ccc2ccc1)C
InChI:   InChI=1/C12H11NO3/c1-8-5-6-9-3-2-4-10(12(9)13-8)16-7-11(14)15/h2-6H,7H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -2.33303  SlogP: 2.00662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013907  Sterimol/B1: 2.09885  Sterimol/B2: 2.37531  Sterimol/B3: 2.5119
  Sterimol/B4: 8.09198  Sterimol/L: 12.8826 
 
 Surface and Volume Properties
  Accessible surface: 433.661  Positive charged surface: 256.856  Negative charged surface: 171.213  Volume: 203.75
  Hydrophobic surface: 308.138  Hydrophilic surface: 125.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00528654
CHEMBLOCK-ZINC01710744