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ENAMINE-ZINC04988052

 MMsINC code: MMs01572894
Type: Neutral
Formula: C21H22ClNO5
SMILES:   Clc1cc(ccc1)CNC(=O)COC(=O)c1ccc(OCC2OCCC2)cc1
InChI:   InChI=1/C21H22ClNO5/c22-17-4-1-3-15(11-17)12-23-20(24)14-28-21(25)16-6-8-18(9-7-16)27-13-19-5-2-10-26-19/h1,3-4,6-9,11,19H,2,5,10,12-14H2,(H,23,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.862 g/mol  logS: -5.18677  SlogP: 3.6374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212883  Sterimol/B1: 2.496  Sterimol/B2: 3.538  Sterimol/B3: 5.81305
  Sterimol/B4: 5.96645  Sterimol/L: 23.5212 
 
 Surface and Volume Properties
  Accessible surface: 723.027  Positive charged surface: 436.774  Negative charged surface: 286.253  Volume: 374.5
  Hydrophobic surface: 609.437  Hydrophilic surface: 113.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.