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CHEMBRIDGE-ZINC02823282

 MMsINC code: MMs00719843
Type: Neutral
Formula: C18H29NO2
SMILES:   O(CCOCCNC(CC)C)c1ccc(cc1CC=C)C
InChI:   InChI=1/C18H29NO2/c1-5-7-17-14-15(3)8-9-18(17)21-13-12-20-11-10-19-16(4)6-2/h5,8-9,14,16,19H,1,6-7,10-13H2,2-4H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -3.83311  SlogP: 3.50699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139367  Sterimol/B1: 2.57379  Sterimol/B2: 3.28905  Sterimol/B3: 5.89855
  Sterimol/B4: 8.07201  Sterimol/L: 16.6613 
 
 Surface and Volume Properties
  Accessible surface: 639.539  Positive charged surface: 470.291  Negative charged surface: 169.248  Volume: 326.25
  Hydrophobic surface: 538.998  Hydrophilic surface: 100.541
 
 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


MMs00719844
CHEMBRIDGE-ZINC02823282