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ASINEX-ZINC00716224

 MMsINC code: MMs00152727
Type: Neutral
Formula: C21H22N2O6
SMILES:   O(C)c1cc(ccc1O)C1NC(=O)NC(C)=C1C(OCc1ccc(OC)cc1)=O
InChI:   InChI=1/C21H22N2O6/c1-12-18(20(25)29-11-13-4-7-15(27-2)8-5-13)19(23-21(26)22-12)14-6-9-16(24)17(10-14)28-3/h4-10,19,24H,11H2,1-3H3,(H2,22,23,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.415 g/mol  logS: -4.02427  SlogP: 3.1426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195898  Sterimol/B1: 2.37685  Sterimol/B2: 4.14492  Sterimol/B3: 4.94714
  Sterimol/B4: 10.0544  Sterimol/L: 16.1678 
 
 Surface and Volume Properties
  Accessible surface: 637.022  Positive charged surface: 426.101  Negative charged surface: 210.921  Volume: 369.125
  Hydrophobic surface: 448.99  Hydrophilic surface: 188.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.