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NCID-ZINC05767883

 MMsINC code: MMs02497375
Type: Neutral
Formula: C24H22O10
SMILES:   O(C)c1c2c(c(O)c(c1)CC(C(=O)CC(OC)=O)C(OC)=O)C(=O)c1c(cccc1OC
)C2=O
InChI:   InChI=1/C24H22O10/c1-31-15-7-5-6-12-18(15)23(29)20-19(22(12)28)16(32-2)9-11(21(20)27)8-13(24(30)34-4)14(25)10-17(26)33-3/h5-7,9,13,27H,8,10H2,1-4H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.43 g/mol  logS: -4.44493  SlogP: 1.64867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0705183  Sterimol/B1: 2.46278  Sterimol/B2: 4.00396  Sterimol/B3: 4.80272
  Sterimol/B4: 11.3295  Sterimol/L: 18.8805 
 
 Surface and Volume Properties
  Accessible surface: 727.595  Positive charged surface: 540.607  Negative charged surface: 186.988  Volume: 410.125
  Hydrophobic surface: 552.175  Hydrophilic surface: 175.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.