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NCID-ZINC05742786

 MMsINC code: MMs02493683
Type: Neutral
Formula: C24H27NO11
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1Oc1c2c(n(c1)C(=
O)C)cccc2
InChI:   InChI=1/C24H27NO11/c1-12(26)25-10-19(17-8-6-7-9-18(17)25)35-24-23(34-16(5)30)22(33-15(4)29)21(32-14(3)28)20(36-24)11-31-13(2)27/h6-10,20-24H,11H2,1-5H3/t20-,21+,22+,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.476 g/mol  logS: -3.84817  SlogP: 1.7633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234514  Sterimol/B1: 2.98814  Sterimol/B2: 5.81342  Sterimol/B3: 7.07502
  Sterimol/B4: 7.99773  Sterimol/L: 15.8473 
 
 Surface and Volume Properties
  Accessible surface: 762.597  Positive charged surface: 436.669  Negative charged surface: 320.915  Volume: 450
  Hydrophobic surface: 590.448  Hydrophilic surface: 172.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.