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NCID-ZINC05437151

 MMsINC code: MMs02461732
Type: Neutral
Formula: C25H21Cl2FN2O8
SMILES:   Clc1ccc(cc1)C(OC1C(OC)C(OC1COC(=O)c1ccc(Cl)cc1)N1C=C(F)C(OC)
=NC1=O)=O
InChI:   InChI=1/C25H21Cl2FN2O8/c1-34-20-19(38-24(32)14-5-9-16(27)10-6-14)18(12-36-23(31)13-3-7-15(26)8-4-13)37-22(20)30-11-17(28)21(35-2)29-25(30)33/h3-11,18-20,22H,12H2,1-2H3/t18-,19+,20-,22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.353 g/mol  logS: -7.16224  SlogP: 4.516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170049  Sterimol/B1: 3.00173  Sterimol/B2: 6.13037  Sterimol/B3: 6.86262
  Sterimol/B4: 11.4356  Sterimol/L: 17.7831 
 
 Surface and Volume Properties
  Accessible surface: 837.177  Positive charged surface: 429.751  Negative charged surface: 407.426  Volume: 467.375
  Hydrophobic surface: 697.482  Hydrophilic surface: 139.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.