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NCID-ZINC05181049

 MMsINC code: MMs02446342
Type: Neutral
Formula: C20H29NO9
SMILES:   O(C)c1c(O)c(ccc1OC)C(O)C(C(NC(=O)C)(C(OCC)=O)C(OCC)=O)C
InChI:   InChI=1/C20H29NO9/c1-7-29-18(25)20(21-12(4)22,19(26)30-8-2)11(3)15(23)13-9-10-14(27-5)17(28-6)16(13)24/h9-11,15,23-24H,7-8H2,1-6H3,(H,21,22)/t11-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.45 g/mol  logS: -2.94894  SlogP: 1.1755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239952  Sterimol/B1: 2.00078  Sterimol/B2: 2.99312  Sterimol/B3: 6.95209
  Sterimol/B4: 10.527  Sterimol/L: 16.1446 
 
 Surface and Volume Properties
  Accessible surface: 694.555  Positive charged surface: 518.917  Negative charged surface: 175.638  Volume: 395.75
  Hydrophobic surface: 525.486  Hydrophilic surface: 169.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.