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CHEMSTAR-ZINC04119483

 MMsINC code: MMs01106466
Type: Neutral
Formula: C27H14Cl2F3NO5
SMILES:   Clc1ccc(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3ccc(Cl)cc3)C2
=O)cc1C(F)(F)F
InChI:   InChI=1/C27H14Cl2F3NO5/c28-13-7-5-12(6-8-13)21-19-20(26(38-21)22(34)15-3-1-2-4-16(15)23(26)35)25(37)33(24(19)36)14-9-10-18(29)17(11-14)27(30,31)32/h1-11,19-21H/t19-,20-,21+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.311 g/mol  logS: -8.6676  SlogP: 6.1143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176363  Sterimol/B1: 2.55878  Sterimol/B2: 3.7568  Sterimol/B3: 5.02355
  Sterimol/B4: 11.689  Sterimol/L: 17.6503 
 
 Surface and Volume Properties
  Accessible surface: 722.551  Positive charged surface: 258.609  Negative charged surface: 463.941  Volume: 434.75
  Hydrophobic surface: 524.429  Hydrophilic surface: 198.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.