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IBS-ZINC02096212

 MMsINC code: MMs01783629
Type: Neutral
Formula: C22H22N2O6
SMILES:   O1C(N2C(CCC2=O)C(=O)Nc2cc(ccc2)C)c2c(c(OC)c(OC)cc2)C1=O
InChI:   InChI=1/C22H22N2O6/c1-12-5-4-6-13(11-12)23-20(26)15-8-10-17(25)24(15)21-14-7-9-16(28-2)19(29-3)18(14)22(27)30-21/h4-7,9,11,15,21H,8,10H2,1-3H3,(H,23,26)/t15-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -4.63996  SlogP: 2.90642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731092  Sterimol/B1: 2.12368  Sterimol/B2: 3.20496  Sterimol/B3: 5.89907
  Sterimol/B4: 6.5595  Sterimol/L: 19.5547 
 
 Surface and Volume Properties
  Accessible surface: 660.022  Positive charged surface: 446.659  Negative charged surface: 213.362  Volume: 376.125
  Hydrophobic surface: 537.23  Hydrophilic surface: 122.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.