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CHEMBRIDGE-ZINC04986248

 MMsINC code: MMs00819933
Type: Neutral
Formula: C18H25NO2
SMILES:   O(CCN(CC=C)CC=C)c1ccc(cc1OC)\C=C\C
InChI:   InChI=1/C18H25NO2/c1-5-8-16-9-10-17(18(15-16)20-4)21-14-13-19(11-6-2)12-7-3/h5-10,15H,2-3,11-14H2,1,4H3/b8-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.403 g/mol  logS: -3.80308  SlogP: 3.7811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585617  Sterimol/B1: 3.12055  Sterimol/B2: 3.72305  Sterimol/B3: 4.00923
  Sterimol/B4: 6.9554  Sterimol/L: 17.2761 
 
 Surface and Volume Properties
  Accessible surface: 593.083  Positive charged surface: 411.245  Negative charged surface: 181.838  Volume: 314.875
  Hydrophobic surface: 475.229  Hydrophilic surface: 117.854
 
 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


MMs00819934
CHEMBRIDGE-ZINC04986248