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ASINEX-ZINC00089963

 MMsINC code: MMs00073162
Type: Neutral
Formula: C13H11NO3
SMILES:   OC(=O)c1c2c(nc(C)c1C(=O)C)cccc2
InChI:   InChI=1/C13H11NO3/c1-7-11(8(2)15)12(13(16)17)9-5-3-4-6-10(9)14-7/h3-6H,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.235 g/mol  logS: -2.56848  SlogP: 2.44402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066206  Sterimol/B1: 2.46079  Sterimol/B2: 3.15713  Sterimol/B3: 3.29456
  Sterimol/B4: 7.74222  Sterimol/L: 12.0544 
 
 Surface and Volume Properties
  Accessible surface: 422.932  Positive charged surface: 224.436  Negative charged surface: 192.936  Volume: 212.5
  Hydrophobic surface: 298.768  Hydrophilic surface: 124.164
 
 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


MMs00073163
ASINEX-ZINC00089963