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ENAMINE-ZINC02635593

 MMsINC code: MMs01265352
Type: Neutral
Formula: C27H22ClFN2O6
SMILES:   Clc1cccc(F)c1-c1noc(C)c1C(OCC(=O)c1cc(n(c1C)-c1cc2OCCOc2cc1)
C)=O
InChI:   InChI=1/C27H22ClFN2O6/c1-14-11-18(15(2)31(14)17-7-8-22-23(12-17)35-10-9-34-22)21(32)13-36-27(33)24-16(3)37-30-26(24)25-19(28)5-4-6-20(25)29/h4-8,11-12H,9-10,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.932 g/mol  logS: -7.28752  SlogP: 5.66096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703177  Sterimol/B1: 2.12654  Sterimol/B2: 5.57053  Sterimol/B3: 6.80302
  Sterimol/B4: 7.60117  Sterimol/L: 20.8052 
 
 Surface and Volume Properties
  Accessible surface: 806.104  Positive charged surface: 445.35  Negative charged surface: 360.753  Volume: 458.625
  Hydrophobic surface: 705.864  Hydrophilic surface: 100.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.