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ASINEX-ZINC04170595

 MMsINC code: MMs00314667
Type: Tautomer
Formula: C22H19NO7
SMILES:   O1c2cc(ccc2OC1)C1N(CCC(O)=O)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C22H19NO7/c1-12-2-4-13(5-3-12)20(26)18-19(14-6-7-15-16(10-14)30-11-29-15)23(9-8-17(24)25)22(28)21(18)27/h2-7,10,18-19H,8-9,11H2,1H3,(H,24,25)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.394 g/mol  logS: -4.06772  SlogP: 2.24542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170562  Sterimol/B1: 2.69192  Sterimol/B2: 4.92861  Sterimol/B3: 5.89327
  Sterimol/B4: 7.1486  Sterimol/L: 16.4536 
 
 Surface and Volume Properties
  Accessible surface: 617.53  Positive charged surface: 365.878  Negative charged surface: 251.651  Volume: 361.5
  Hydrophobic surface: 368.082  Hydrophilic surface: 249.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00314666
ASINEX-ZINC04170595