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ENAMINE-ZINC05262752

 MMsINC code: MMs01604100
Type: Neutral
Formula: C22H22ClNO4
SMILES:   Clc1cc2c(OC(=O)C=C2C)cc1OCC(=O)NC(CCC)c1ccccc1
InChI:   InChI=1/C22H22ClNO4/c1-3-7-18(15-8-5-4-6-9-15)24-21(25)13-27-20-12-19-16(11-17(20)23)14(2)10-22(26)28-19/h4-6,8-12,18H,3,7,13H2,1-2H3,(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.874 g/mol  logS: -6.87074  SlogP: 4.7942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510826  Sterimol/B1: 2.35269  Sterimol/B2: 2.48441  Sterimol/B3: 5.60286
  Sterimol/B4: 8.86501  Sterimol/L: 18.7606 
 
 Surface and Volume Properties
  Accessible surface: 684.07  Positive charged surface: 375.091  Negative charged surface: 308.979  Volume: 371.75
  Hydrophobic surface: 563.469  Hydrophilic surface: 120.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.