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IFLAB-ZINC02704609

 MMsINC code: MMs01996680
Type: Tautomer
Formula: C22H22ClNO5
SMILES:   Clc1cc(ccc1)C\1N(CCCO)C(=O)C(=O)/C/1=C(\O)/c1ccc(OCC)cc1
InChI:   InChI=1/C22H22ClNO5/c1-2-29-17-9-7-14(8-10-17)20(26)18-19(15-5-3-6-16(23)13-15)24(11-4-12-25)22(28)21(18)27/h3,5-10,13,19,25-26H,2,4,11-12H2,1H3/b20-18+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.873 g/mol  logS: -4.97371  SlogP: 3.6383  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0735159  Sterimol/B1: 4.12892  Sterimol/B2: 4.75425  Sterimol/B3: 4.8725
  Sterimol/B4: 5.96834  Sterimol/L: 19.1613 
 
 Surface and Volume Properties
  Accessible surface: 663.25  Positive charged surface: 391.161  Negative charged surface: 272.09  Volume: 376.75
  Hydrophobic surface: 495.921  Hydrophilic surface: 167.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01996677
IFLAB-ZINC02704609