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CHEMBRIDGE-ZINC02108752

 MMsINC code: MMs00702484
Type: Neutral
Formula: C22H30N2O9
SMILES:   O1C(COC(=O)C(NC(OC(C)(C)C)=O)Cc2c3c([nH]c2)cccc3)C(O)C(O)C(O
)C1O
InChI:   InChI=1/C22H30N2O9/c1-22(2,3)33-21(30)24-14(8-11-9-23-13-7-5-4-6-12(11)13)19(28)31-10-15-16(25)17(26)18(27)20(29)32-15/h4-7,9,14-18,20,23,25-27,29H,8,10H2,1-3H3,(H,24,30)/t14-,15+,16+,17-,18+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.487 g/mol  logS: -2.71105  SlogP: -0.05323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548083  Sterimol/B1: 2.27316  Sterimol/B2: 3.51236  Sterimol/B3: 3.59974
  Sterimol/B4: 12.7657  Sterimol/L: 17.3725 
 
 Surface and Volume Properties
  Accessible surface: 747.886  Positive charged surface: 507.531  Negative charged surface: 236.781  Volume: 420.625
  Hydrophobic surface: 420.044  Hydrophilic surface: 327.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.