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ENAMINE-ZINC05182114

 MMsINC code: MMs01595335
Type: Neutral
Formula: C21H19ClN2O5
SMILES:   Clc1cc2n(CCO)c(nc2cc1)COC(=O)c1oc2c(cccc2)c1COC
InChI:   InChI=1/C21H19ClN2O5/c1-27-11-15-14-4-2-3-5-18(14)29-20(15)21(26)28-12-19-23-16-7-6-13(22)10-17(16)24(19)8-9-25/h2-7,10,25H,8-9,11-12H2,1H3

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Potential Energy
Epot(MMFF94)=69.1198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.845 g/mol  logS: -5.92624  SlogP: 4.7308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110406  Sterimol/B1: 2.10473  Sterimol/B2: 4.93732  Sterimol/B3: 5.18693
  Sterimol/B4: 9.71706  Sterimol/L: 18.5005 
 
 Surface and Volume Properties
  Accessible surface: 682.631  Positive charged surface: 415.349  Negative charged surface: 262.207  Volume: 372.5
  Hydrophobic surface: 550.093  Hydrophilic surface: 132.538
 
 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.