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PUBCHEM-ZINC02609064

 MMsINC code: MMs02906313
Type: Neutral
Formula: C18H27NO3
SMILES:   O(CC)c1cc(ccc1OCCCC)CCC(=O)NCC=C
InChI:   InChI=1/C18H27NO3/c1-4-7-13-22-16-10-8-15(14-17(16)21-6-3)9-11-18(20)19-12-5-2/h5,8,10,14H,2,4,6-7,9,11-13H2,1,3H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.418 g/mol  logS: -3.4428  SlogP: 3.49897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424686  Sterimol/B1: 2.53312  Sterimol/B2: 3.03061  Sterimol/B3: 4.46955
  Sterimol/B4: 8.77336  Sterimol/L: 20.562 
 
 Surface and Volume Properties
  Accessible surface: 662.283  Positive charged surface: 473.716  Negative charged surface: 188.567  Volume: 324.875
  Hydrophobic surface: 495.425  Hydrophilic surface: 166.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.