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NCID-ZINC05083210

 MMsINC code: MMs02438278
Type: Neutral
Formula: C20H22O8
SMILES:   O1C(COC(=O)c2ccccc2)C(O)C(O)C(O)C1Oc1ccccc1CO
InChI:   InChI=1/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16+,17-,18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.388 g/mol  logS: -2.94694  SlogP: 0.4887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123409  Sterimol/B1: 3.89989  Sterimol/B2: 4.08169  Sterimol/B3: 5.52213
  Sterimol/B4: 6.25806  Sterimol/L: 15.2106 
 
 Surface and Volume Properties
  Accessible surface: 602.068  Positive charged surface: 394.316  Negative charged surface: 207.752  Volume: 351.5
  Hydrophobic surface: 396.447  Hydrophilic surface: 205.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.