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ASINEX-ZINC02573220

 MMsINC code: MMs00275142
Type: Neutral
Formula: C12H16N2O3
SMILES:   OC(=O)CCCCC(=O)Nc1nccc(c1)C
InChI:   InChI=1/C12H16N2O3/c1-9-6-7-13-10(8-9)14-11(15)4-2-3-5-12(16)17/h6-8H,2-5H2,1H3,(H,16,17)(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -1.27723  SlogP: 1.97352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128186  Sterimol/B1: 2.48  Sterimol/B2: 2.52986  Sterimol/B3: 2.57903
  Sterimol/B4: 5.37437  Sterimol/L: 17.8743 
 
 Surface and Volume Properties
  Accessible surface: 489.412  Positive charged surface: 343.003  Negative charged surface: 146.409  Volume: 230.625
  Hydrophobic surface: 330.37  Hydrophilic surface: 159.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00275143
ASINEX-ZINC02573220