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ASINEX-ZINC01820517

 MMsINC code: MMs00258615
Type: Neutral
Formula: C17H23NO4
SMILES:   O(CC(O)CN(CCO)CCO)c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H23NO4/c19-10-8-18(9-11-20)12-15(21)13-22-17-7-3-5-14-4-1-2-6-16(14)17/h1-7,15,19-21H,8-13H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -2.60341  SlogP: 0.8661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673975  Sterimol/B1: 3.22577  Sterimol/B2: 3.99362  Sterimol/B3: 4.23892
  Sterimol/B4: 6.71098  Sterimol/L: 16.7807 
 
 Surface and Volume Properties
  Accessible surface: 569.083  Positive charged surface: 402.744  Negative charged surface: 155.969  Volume: 302.5
  Hydrophobic surface: 452.684  Hydrophilic surface: 116.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00258616
ASINEX-ZINC01820517