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ASINEX-ZINC00608837

 MMsINC code: MMs00140523
Type: Neutral
Formula: C17H25NO3
SMILES:   O1CCC(CC1)(C(=O)NC(CC)C)c1ccc(OC)cc1
InChI:   InChI=1/C17H25NO3/c1-4-13(2)18-16(19)17(9-11-21-12-10-17)14-5-7-15(20-3)8-6-14/h5-8,13H,4,9-12H2,1-3H3,(H,18,19)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -2.94319  SlogP: 2.6581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239124  Sterimol/B1: 2.39097  Sterimol/B2: 3.04308  Sterimol/B3: 5.62085
  Sterimol/B4: 7.41458  Sterimol/L: 14.0617 
 
 Surface and Volume Properties
  Accessible surface: 534.482  Positive charged surface: 400.424  Negative charged surface: 134.058  Volume: 300.25
  Hydrophobic surface: 457.678  Hydrophilic surface: 76.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.