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ASINEX-ZINC00319663

 MMsINC code: MMs00117960
Type: Neutral
Formula: C12H12N2O3
SMILES:   OC(=O)CCCC(=O)n1c2c(nc1)cccc2
InChI:   InChI=1/C12H12N2O3/c15-11(6-3-7-12(16)17)14-8-13-9-4-1-2-5-10(9)14/h1-2,4-5,8H,3,6-7H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -2.04735  SlogP: 1.9314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119478  Sterimol/B1: 2.37386  Sterimol/B2: 2.37648  Sterimol/B3: 3.55871
  Sterimol/B4: 4.60883  Sterimol/L: 15.9336 
 
 Surface and Volume Properties
  Accessible surface: 447.864  Positive charged surface: 271.536  Negative charged surface: 176.328  Volume: 216.5
  Hydrophobic surface: 293.587  Hydrophilic surface: 154.277
 
 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


MMs00117961
ASINEX-ZINC00319663