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ASINEX-ZINC00228885

 MMsINC code: MMs00094837
Type: Neutral
Formula: C17H17NO2
SMILES:   OC(=O)\C=C\c1ccc(cc1)-c1ncc(cc1)CCC
InChI:   InChI=1/C17H17NO2/c1-2-3-14-6-10-16(18-12-14)15-8-4-13(5-9-15)7-11-17(19)20/h4-12H,2-3H2,1H3,(H,19,20)/b11-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.328 g/mol  logS: -4.18805  SlogP: 3.79887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148094  Sterimol/B1: 2.48221  Sterimol/B2: 3.3328  Sterimol/B3: 3.43321
  Sterimol/B4: 4.3419  Sterimol/L: 19.2553 
 
 Surface and Volume Properties
  Accessible surface: 529.909  Positive charged surface: 310.873  Negative charged surface: 213.857  Volume: 273.125
  Hydrophobic surface: 392.34  Hydrophilic surface: 137.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00094838
ASINEX-ZINC00228885