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IBS-ZINC00519070

 MMsINC code: MMs01744211
Type: Neutral
Formula: C16H23NO2
SMILES:   O1CCC(\N=C\c2ccc(OC)cc2)CC1(CC)C
InChI:   InChI=1/C16H23NO2/c1-4-16(2)11-14(9-10-19-16)17-12-13-5-7-15(18-3)8-6-13/h5-8,12,14H,4,9-11H2,1-3H3/b17-12+/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.365 g/mol  logS: -3.08735  SlogP: 3.4618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994267  Sterimol/B1: 2.08692  Sterimol/B2: 3.17185  Sterimol/B3: 4.77372
  Sterimol/B4: 6.90503  Sterimol/L: 14.5308 
 
 Surface and Volume Properties
  Accessible surface: 515.029  Positive charged surface: 394.95  Negative charged surface: 120.079  Volume: 278.875
  Hydrophobic surface: 460.741  Hydrophilic surface: 54.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.