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ENAMINE-ZINC06845426

 MMsINC code: MMs01703810
Type: Neutral
Formula: C22H24N2O6
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(cc2)C)C(OC(=O)Nc2ccc(cc2)C)C1
InChI:   InChI=1/C22H24N2O6/c1-13-3-7-15(8-4-13)23-21(25)29-17-11-27-20-18(12-28-19(17)20)30-22(26)24-16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3,(H,23,25)(H,24,26)/t17-,18-,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=105.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -5.26784  SlogP: 3.63544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210586  Sterimol/B1: 2.62023  Sterimol/B2: 3.68311  Sterimol/B3: 3.797
  Sterimol/B4: 4.62465  Sterimol/L: 25.2233 
 
 Surface and Volume Properties
  Accessible surface: 733.597  Positive charged surface: 487.986  Negative charged surface: 245.611  Volume: 382.125
  Hydrophobic surface: 597.866  Hydrophilic surface: 135.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.