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NCID-ZINC04692144

 MMsINC code: MMs02393763
Type: Neutral
Formula: C22H27NO11
SMILES:   O(C(C(OC(=O)C)C(OC(=O)C)COC(=O)C)C(OC(=O)C)C(=O)Nc1ccccc1)C(
=O)C
InChI:   InChI=1/C22H27NO11/c1-12(24)30-11-18(31-13(2)25)19(32-14(3)26)20(33-15(4)27)21(34-16(5)28)22(29)23-17-9-7-6-8-10-17/h6-10,18-21H,11H2,1-5H3,(H,23,29)/t18-,19+,20+,21+/m1/s1

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Potential Energy
Epot(MMFF94)=108.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.454 g/mol  logS: -3.66462  SlogP: 0.915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30481  Sterimol/B1: 3.40963  Sterimol/B2: 4.23884  Sterimol/B3: 7.76774
  Sterimol/B4: 8.53195  Sterimol/L: 17.8256 
 
 Surface and Volume Properties
  Accessible surface: 748.262  Positive charged surface: 422.536  Negative charged surface: 325.726  Volume: 432.875
  Hydrophobic surface: 582.906  Hydrophilic surface: 165.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.