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CHEMBRIDGE-ZINC03460443

 MMsINC code: MMs00753115
Type: Neutral
Formula: C17H25NO2
SMILES:   O(CCCCN(CC=C)CC=C)c1ccccc1OC
InChI:   InChI=1/C17H25NO2/c1-4-12-18(13-5-2)14-8-9-15-20-17-11-7-6-10-16(17)19-3/h4-7,10-11H,1-2,8-9,12-15H2,3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -2.77953  SlogP: 3.5282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557978  Sterimol/B1: 2.56686  Sterimol/B2: 3.90664  Sterimol/B3: 4.63994
  Sterimol/B4: 7.3288  Sterimol/L: 17.8824 
 
 Surface and Volume Properties
  Accessible surface: 586.191  Positive charged surface: 425.031  Negative charged surface: 161.16  Volume: 303.25
  Hydrophobic surface: 480.691  Hydrophilic surface: 105.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00753116
CHEMBRIDGE-ZINC03460443