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CHEMDIV-ZINC06769845

 MMsINC code: MMs01018716
Type: Neutral
Formula: C21H26N2O6
SMILES:   o1nc(-c2ccc(OC)cc2)c(C(O)=O)c1C1CCN(CC1)C(OC(C)(C)C)=O
InChI:   InChI=1/C21H26N2O6/c1-21(2,3)28-20(26)23-11-9-14(10-12-23)18-16(19(24)25)17(22-29-18)13-5-7-15(27-4)8-6-13/h5-8,14H,9-12H2,1-4H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=74.9992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.447 g/mol  logS: -4.18611  SlogP: 4.1629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448994  Sterimol/B1: 3.6603  Sterimol/B2: 4.28381  Sterimol/B3: 4.66829
  Sterimol/B4: 4.89214  Sterimol/L: 21.7318 
 
 Surface and Volume Properties
  Accessible surface: 691.928  Positive charged surface: 466.453  Negative charged surface: 225.475  Volume: 378.5
  Hydrophobic surface: 505.678  Hydrophilic surface: 186.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01018717
CHEMDIV-ZINC06769845