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CHEMBRIDGE-ZINC02875822

 MMsINC code: MMs00731794
Type: Neutral
Formula: C18H19NO3
SMILES:   O(CC=C)c1cc(ccc1)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C18H19NO3/c1-3-12-22-17-7-5-6-14(13-17)18(20)19-15-8-10-16(11-9-15)21-4-2/h3,5-11,13H,1,4,12H2,2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.354 g/mol  logS: -4.27907  SlogP: 3.9024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130139  Sterimol/B1: 2.71175  Sterimol/B2: 2.82163  Sterimol/B3: 2.87308
  Sterimol/B4: 6.12872  Sterimol/L: 20.3634 
 
 Surface and Volume Properties
  Accessible surface: 594.036  Positive charged surface: 358.334  Negative charged surface: 235.702  Volume: 299.5
  Hydrophobic surface: 459.382  Hydrophilic surface: 134.654
 
 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.