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SIAL-ZINC04552419

 MMsINC code: MMs03922597
Type: Tautomer
Formula: C22H21ClN2O7
SMILES:   Clc1c2c(c(O)c3c(CC4C(O)(C(=O)\C(=C(\O)/N)\C(=O)C4N(C)C)C3=O)
c2C)c(O)cc1
InChI:   InChI=1/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,16,26-27,31-32H,6,24H2,1-3H3/b21-15-/t9-,16+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=242.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.87 g/mol  logS: -4.75588  SlogP: 1.10919  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0609565  Sterimol/B1: 2.47639  Sterimol/B2: 2.61974  Sterimol/B3: 4.56055
  Sterimol/B4: 7.79071  Sterimol/L: 16.507 
 
 Surface and Volume Properties
  Accessible surface: 611.627  Positive charged surface: 399.418  Negative charged surface: 201.636  Volume: 378.125
  Hydrophobic surface: 364.293  Hydrophilic surface: 247.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03922593
SIAL-ZINC04552419