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IBS-ZINC06669993

 MMsINC code: MMs01965370
Type: Neutral
Formula: C22H24N2O6
SMILES:   O1c2c(OCC1C(=O)N1CCN(CC1)C(=O)c1cc(OC)c(OC)cc1)cccc2
InChI:   InChI=1/C22H24N2O6/c1-27-16-8-7-15(13-19(16)28-2)21(25)23-9-11-24(12-10-23)22(26)20-14-29-17-5-3-4-6-18(17)30-20/h3-8,13,20H,9-12,14H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -3.78514  SlogP: 1.8282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799147  Sterimol/B1: 2.34048  Sterimol/B2: 2.85019  Sterimol/B3: 5.59294
  Sterimol/B4: 9.38089  Sterimol/L: 18.5111 
 
 Surface and Volume Properties
  Accessible surface: 675.283  Positive charged surface: 491.117  Negative charged surface: 184.165  Volume: 377.875
  Hydrophobic surface: 573.932  Hydrophilic surface: 101.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.