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PUBCHEM-ZINC04097791

 MMsINC code: MMs03090606
Type: Neutral
Formula: C18H18O6
SMILES:   O1CC23C(C4(C(=CC2=O)C(=CC4=O)C)C)C(O)C2OC(=O)C3C12C
InChI:   InChI=1/C18H18O6/c1-7-4-9(19)16(2)8(7)5-10(20)18-6-23-17(3)13(18)15(22)24-14(17)11(21)12(16)18/h4-5,11-14,21H,6H2,1-3H3/t11-,12-,13+,14+,16-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.336 g/mol  logS: -2.44665  SlogP: 0.3384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184793  Sterimol/B1: 3.93561  Sterimol/B2: 4.12629  Sterimol/B3: 4.2127
  Sterimol/B4: 5.45238  Sterimol/L: 13.4364 
 
 Surface and Volume Properties
  Accessible surface: 473.287  Positive charged surface: 275.239  Negative charged surface: 198.048  Volume: 284.125
  Hydrophobic surface: 281.212  Hydrophilic surface: 192.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.