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ASINEX-ZINC00651645

 MMsINC code: MMs00145636
Type: Neutral
Formula: C27H22N2O7
SMILES:   O1C(=N\C(=C\c2cc(OC)c(OCC(=O)Nc3ccc(cc3)C(OC)=O)cc2)\C1=O)c1
ccccc1
InChI:   InChI=1/C27H22N2O7/c1-33-23-15-17(14-21-27(32)36-25(29-21)18-6-4-3-5-7-18)8-13-22(23)35-16-24(30)28-20-11-9-19(10-12-20)26(31)34-2/h3-15H,16H2,1-2H3,(H,28,30)/b21-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.48 g/mol  logS: -7.53593  SlogP: 3.8438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133473  Sterimol/B1: 2.2702  Sterimol/B2: 2.75235  Sterimol/B3: 3.48477
  Sterimol/B4: 9.77163  Sterimol/L: 27.1453 
 
 Surface and Volume Properties
  Accessible surface: 824.612  Positive charged surface: 530.474  Negative charged surface: 294.138  Volume: 445.25
  Hydrophobic surface: 655.004  Hydrophilic surface: 169.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.