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CHEMBRIDGE-ZINC00455414

 MMsINC code: MMs00620560
Type: Neutral
Formula: C18H18ClNO4
SMILES:   Clc1ccc(OCC(=O)Nc2ccc(cc2)C(OCC)=O)cc1C
InChI:   InChI=1/C18H18ClNO4/c1-3-23-18(22)13-4-6-14(7-5-13)20-17(21)11-24-15-8-9-16(19)12(2)10-15/h4-10H,3,11H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.798 g/mol  logS: -5.03539  SlogP: 3.84262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118686  Sterimol/B1: 2.51863  Sterimol/B2: 3.52754  Sterimol/B3: 3.78778
  Sterimol/B4: 4.276  Sterimol/L: 22.2399 
 
 Surface and Volume Properties
  Accessible surface: 629.671  Positive charged surface: 363.075  Negative charged surface: 266.596  Volume: 322.125
  Hydrophobic surface: 514.409  Hydrophilic surface: 115.262
 
 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.