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ENAMINE-ZINC06789340

 MMsINC code: MMs01698781
Type: Neutral
Formula: C18H18ClNO4
SMILES:   Clc1cc(cc2OCCCOc12)C(=O)NCc1ccccc1OC
InChI:   InChI=1/C18H18ClNO4/c1-22-15-6-3-2-5-12(15)11-20-18(21)13-9-14(19)17-16(10-13)23-7-4-8-24-17/h2-3,5-6,9-10H,4,7-8,11H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.798 g/mol  logS: -4.53495  SlogP: 3.7063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854095  Sterimol/B1: 2.00431  Sterimol/B2: 2.20868  Sterimol/B3: 6.51469
  Sterimol/B4: 6.74523  Sterimol/L: 16.7299 
 
 Surface and Volume Properties
  Accessible surface: 598.633  Positive charged surface: 384.778  Negative charged surface: 213.855  Volume: 316.75
  Hydrophobic surface: 531.64  Hydrophilic surface: 66.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.