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PUBCHEM-ZINC05765563

MMsINC code: MMs03379094

Type: Neutral
Formula: C21H22O7
SMILES:   O1C(C)(C)C1COc1c2c(OC(=O)C=C2)c(OCC2OC2(C)C)c2occc12
InChI:   InChI=1/C21H22O7/c1-20(2)13(27-20)9-24-16-11-5-6-15(22)26-18(11)19(17-12(16)7-8-23-17)25-10-14-21(3,4)28-14/h5-8,13-14H,9-10H2,1-4H3/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=113.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.4 g/mol  logS: -6.20889  SlogP: 3.4774  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0426109  Sterimol/B1: 1.969  Sterimol/B2: 4.95496  Sterimol/B3: 6.02969
  Sterimol/B4: 6.10184  Sterimol/L: 19.6049 
 
 Surface and Volume Properties
  Accessible surface: 669.529  Positive charged surface: 375.251  Negative charged surface: 289.429  Volume: 359.5
  Hydrophobic surface: 544.515  Hydrophilic surface: 125.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.