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NCID-ZINC05063680

 MMsINC code: MMs02435301
Type: Ionized
Formula: C20H23O10-
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C1(OC)C(OC(=O)C)(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C20H24O10/c1-12(21)28-16-11-27-20(26-4,17(16)29-13(2)22)19(18(24)25,30-14(3)23)10-15-8-6-5-7-9-15/h5-9,16-17H,10-11H2,1-4H3,(H,24,25)/p-1/t16-,17+,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.394 g/mol  logS: -3.41287  SlogP: -0.48283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178771  Sterimol/B1: 3.60868  Sterimol/B2: 3.75112  Sterimol/B3: 5.08804
  Sterimol/B4: 7.58057  Sterimol/L: 16.9359 
 
 Surface and Volume Properties
  Accessible surface: 616.052  Positive charged surface: 370.545  Negative charged surface: 245.507  Volume: 379.875
  Hydrophobic surface: 486.355  Hydrophilic surface: 129.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02435300
NCID-ZINC05063680