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CHEMBRIDGE-ZINC01074610

 MMsINC code: MMs00658875
Type: Neutral
Formula: C22H20N2O6
SMILES:   O1CCCC1CN1C(=O)c2c(ccc(c2)C(=O)NCc2cc3OCOc3cc2)C1=O
InChI:   InChI=1/C22H20N2O6/c25-20(23-10-13-3-6-18-19(8-13)30-12-29-18)14-4-5-16-17(9-14)22(27)24(21(16)26)11-15-2-1-7-28-15/h3-6,8-9,15H,1-2,7,10-12H2,(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.41 g/mol  logS: -4.49888  SlogP: 2.3867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331578  Sterimol/B1: 3.00223  Sterimol/B2: 3.00625  Sterimol/B3: 4.67369
  Sterimol/B4: 5.70222  Sterimol/L: 22.0179 
 
 Surface and Volume Properties
  Accessible surface: 680.013  Positive charged surface: 450.342  Negative charged surface: 229.671  Volume: 368.375
  Hydrophobic surface: 498.181  Hydrophilic surface: 181.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.