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PUBCHEM-ZINC05858328

 MMsINC code: MMs03421029
Type: Neutral
Formula: C21H24O7
SMILES:   O1c2c(c3OC(=O)C=Cc3cc2)C(OC(=O)C)C(OC2OCCCC2)C1(C)C
InChI:   InChI=1/C21H24O7/c1-12(22)25-19-17-14(9-7-13-8-10-15(23)26-18(13)17)28-21(2,3)20(19)27-16-6-4-5-11-24-16/h7-10,16,19-20H,4-6,11H2,1-3H3/t16-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.416 g/mol  logS: -4.93389  SlogP: 3.4013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228189  Sterimol/B1: 2.30137  Sterimol/B2: 2.8998  Sterimol/B3: 5.98148
  Sterimol/B4: 9.25159  Sterimol/L: 14.4839 
 
 Surface and Volume Properties
  Accessible surface: 600.939  Positive charged surface: 387.266  Negative charged surface: 213.674  Volume: 355.75
  Hydrophobic surface: 486.284  Hydrophilic surface: 114.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.