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IBS-ZINC00630342

 MMsINC code: MMs01755819
Type: Neutral
Formula: C24H24O7
SMILES:   O1c2c(ccc(OC(C(OCC)=O)C)c2)C(=O)C(c2cc3OCCCOc3cc2)=C1C
InChI:   InChI=1/C24H24O7/c1-4-27-24(26)15(3)30-17-7-8-18-20(13-17)31-14(2)22(23(18)25)16-6-9-19-21(12-16)29-11-5-10-28-19/h6-9,12-13,15H,4-5,10-11H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.449 g/mol  logS: -6.12978  SlogP: 4.1846  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0520971  Sterimol/B1: 2.22306  Sterimol/B2: 3.66353  Sterimol/B3: 5.27393
  Sterimol/B4: 7.3728  Sterimol/L: 22.0774 
 
 Surface and Volume Properties
  Accessible surface: 722.744  Positive charged surface: 485.425  Negative charged surface: 237.32  Volume: 396.5
  Hydrophobic surface: 583.802  Hydrophilic surface: 138.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.