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PUBCHEM-ZINC05858314

 MMsINC code: MMs03421020
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)=116.273 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: 0.385396  Sterimol/B1: 2.16873  Sterimol/B2: 5.63341  Sterimol/B3: 5.87532
  Sterimol/B4: 8.82256  Sterimol/L: 13.1753 
 
 Surface and Volume Properties
  Accessible surface: 612.794  Positive charged surface: 415.068  Negative charged surface: 197.726  Volume: 356.625
  Hydrophobic surface: 515.125  Hydrophilic surface: 97.669
 
 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.