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NCID-ZINC01611565

 MMsINC code: MMs02262178
Type: Neutral
Formula: C21H24O7
SMILES:   O1c2c(cc3OCOc3c2)C(C(C)C1(O)C)c1c(OC)cc(OC)cc1OC
InChI:   InChI=1/C21H24O7/c1-11-19(20-17(24-4)6-12(23-3)7-18(20)25-5)13-8-15-16(27-10-26-15)9-14(13)28-21(11,2)22/h6-9,11,19,22H,10H2,1-5H3/t11-,19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.416 g/mol  logS: -3.952  SlogP: 3.31  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.422737  Sterimol/B1: 2.43657  Sterimol/B2: 5.20263  Sterimol/B3: 6.06208
  Sterimol/B4: 10.3415  Sterimol/L: 13.5693 
 
 Surface and Volume Properties
  Accessible surface: 612.816  Positive charged surface: 476.397  Negative charged surface: 136.42  Volume: 358.75
  Hydrophobic surface: 469.431  Hydrophilic surface: 143.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.