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NCID-ZINC04963048

MMsINC code: MMs02419684

Type: Neutral
Formula: C22H30N2O13
SMILES:   O=C1NC(=O)N(C=C1C)C(OC)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O
)C)COC(=O)C
InChI:   InChI=1/C22H30N2O13/c1-10-8-24(22(31)23-20(10)30)21(32-7)19(37-15(6)29)18(36-14(5)28)17(35-13(4)27)16(34-12(3)26)9-33-11(2)25/h8,16-19,21H,9H2,1-7H3,(H,23,30,31)/t16-,17-,18-,19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.483 g/mol  logS: -2.42503  SlogP: -0.2956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292648  Sterimol/B1: 4.44244  Sterimol/B2: 5.57166  Sterimol/B3: 5.60524
  Sterimol/B4: 6.37968  Sterimol/L: 17.2203 
 
 Surface and Volume Properties
  Accessible surface: 767.691  Positive charged surface: 487.981  Negative charged surface: 279.71  Volume: 462
  Hydrophobic surface: 573.932  Hydrophilic surface: 193.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.