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ASINEX-ZINC05005097

 MMsINC code: MMs00433613
Type: Neutral
Formula: C13H16N2O3
SMILES:   O(CCC)c1ccc(cc1)C1(NC(=O)NC1=O)C
InChI:   InChI=1/C13H16N2O3/c1-3-8-18-10-6-4-9(5-7-10)13(2)11(16)14-12(17)15-13/h4-7H,3,8H2,1-2H3,(H2,14,15,16,17)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.282 g/mol  logS: -2.81495  SlogP: 1.8415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757852  Sterimol/B1: 3.53399  Sterimol/B2: 3.97586  Sterimol/B3: 3.99801
  Sterimol/B4: 5.02937  Sterimol/L: 15.2202 
 
 Surface and Volume Properties
  Accessible surface: 475.51  Positive charged surface: 295.918  Negative charged surface: 179.592  Volume: 236.875
  Hydrophobic surface: 290.003  Hydrophilic surface: 185.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.