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ASINEX-ZINC03901934

 MMsINC code: MMs00293603
Type: Neutral
Formula: C16H23NO3
SMILES:   O(C(=O)c1ccccc1OC)C1CC(N(CC1C)C)C
InChI:   InChI=1/C16H23NO3/c1-11-10-17(3)12(2)9-15(11)20-16(18)13-7-5-6-8-14(13)19-4/h5-8,11-12,15H,9-10H2,1-4H3/t11-,12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -2.79624  SlogP: 2.5807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753805  Sterimol/B1: 2.26352  Sterimol/B2: 3.30665  Sterimol/B3: 5.20812
  Sterimol/B4: 6.36642  Sterimol/L: 15.0435 
 
 Surface and Volume Properties
  Accessible surface: 532.414  Positive charged surface: 404.35  Negative charged surface: 128.065  Volume: 285.125
  Hydrophobic surface: 466.082  Hydrophilic surface: 66.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00293604
ASINEX-ZINC03901934