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CHEMBRIDGE-ZINC00280516

 MMsINC code: MMs00600637
Type: Neutral
Formula: C18H25NO2
SMILES:   O(C)c1cc(NCC=2CCC(CC=2)C(C)=C)ccc1OC
InChI:   InChI=1/C18H25NO2/c1-13(2)15-7-5-14(6-8-15)12-19-16-9-10-17(20-3)18(11-16)21-4/h5,9-11,15,19H,1,6-8,12H2,2-4H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.403 g/mol  logS: -4.06232  SlogP: 4.4183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392529  Sterimol/B1: 3.13766  Sterimol/B2: 3.429  Sterimol/B3: 3.77009
  Sterimol/B4: 6.38843  Sterimol/L: 18.283 
 
 Surface and Volume Properties
  Accessible surface: 584.679  Positive charged surface: 443.73  Negative charged surface: 140.949  Volume: 310.5
  Hydrophobic surface: 502.335  Hydrophilic surface: 82.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.