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ENAMINE-ZINC04596907

 MMsINC code: MMs01550133
Type: Neutral
Formula: C21H26N2O6
SMILES:   O1C(CN(CC1C)C(=O)COC(=O)c1ccc(OCc2c(noc2C)C)cc1)C
InChI:   InChI=1/C21H26N2O6/c1-13-9-23(10-14(2)28-13)20(24)12-27-21(25)17-5-7-18(8-6-17)26-11-19-15(3)22-29-16(19)4/h5-8,13-14H,9-12H2,1-4H3/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=115.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.447 g/mol  logS: -3.8705  SlogP: 2.92944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504161  Sterimol/B1: 2.28302  Sterimol/B2: 3.13674  Sterimol/B3: 6.33147
  Sterimol/B4: 6.77612  Sterimol/L: 20.9259 
 
 Surface and Volume Properties
  Accessible surface: 708.635  Positive charged surface: 444.397  Negative charged surface: 264.239  Volume: 380.625
  Hydrophobic surface: 549.842  Hydrophilic surface: 158.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.