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CHEMBRIDGE-ZINC00469586

 MMsINC code: MMs00626273
Type: Neutral
Formula: C18H27NO2
SMILES:   O(CCN1CC(CCC1)C)c1ccc(OC)cc1CC=C
InChI:   InChI=1/C18H27NO2/c1-4-6-16-13-17(20-3)8-9-18(16)21-12-11-19-10-5-7-15(2)14-19/h4,8-9,13,15H,1,5-7,10-12,14H2,2-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.419 g/mol  logS: -3.49761  SlogP: 3.53437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939761  Sterimol/B1: 3.48879  Sterimol/B2: 4.105  Sterimol/B3: 5.20613
  Sterimol/B4: 5.49719  Sterimol/L: 16.6558 
 
 Surface and Volume Properties
  Accessible surface: 587.273  Positive charged surface: 453.135  Negative charged surface: 134.138  Volume: 310.5
  Hydrophobic surface: 509.55  Hydrophilic surface: 77.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00626274
CHEMBRIDGE-ZINC00469586