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NCID-ZINC05063680

 MMsINC code: MMs02435300
Type: Neutral
Formula: C20H24O10
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)/t16-,17+,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.402 g/mol  logS: -3.15242  SlogP: 0.85187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19312  Sterimol/B1: 4.25787  Sterimol/B2: 4.38081  Sterimol/B3: 4.74022
  Sterimol/B4: 5.83619  Sterimol/L: 17.0724 
 
 Surface and Volume Properties
  Accessible surface: 618.956  Positive charged surface: 387.682  Negative charged surface: 231.275  Volume: 374
  Hydrophobic surface: 492.635  Hydrophilic surface: 126.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02435301
NCID-ZINC05063680