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PUBCHEM-ZINC04998804

 MMsINC code: MMs03188463
Type: Tautomer
Formula: C18H18ClNO2
SMILES:   Clc1ccc(cc1)C(=O)\C=C(/Nc1cc(OCC)ccc1)\C
InChI:   InChI=1/C18H18ClNO2/c1-3-22-17-6-4-5-16(12-17)20-13(2)11-18(21)14-7-9-15(19)10-8-14/h4-12,20H,3H2,1-2H3/b13-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.8 g/mol  logS: -4.9712  SlogP: 4.9373  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0958697  Sterimol/B1: 2.05801  Sterimol/B2: 3.78918  Sterimol/B3: 4.95519
  Sterimol/B4: 8.19444  Sterimol/L: 17.5283 
 
 Surface and Volume Properties
  Accessible surface: 588.206  Positive charged surface: 317.578  Negative charged surface: 270.629  Volume: 305.5
  Hydrophobic surface: 513.809  Hydrophilic surface: 74.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03188462
PUBCHEM-ZINC04998804