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PUBCHEM-ZINC05566283
MMsINC code: MMs03308580
Type:
Neutral
Formula:
C
2
0
H
2
4
O
6
SMILES:
O1C2C(C(=C)C1=O)C(OC(=O)\C(=C/C)\C)C1(C(C=CC1=O)C(C)C2O)C
InChI:
InChI=1/C20H24O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14-17,22H,4H2,1-3,5H3/b9-6-/t10-,12-,14+,15+,16-,17-,20-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=134.19 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 360.406 g/mol
logS: -2.71218
SlogP: 1.7342
Reactive groups: 1
Topological Properties
Globularity: 0.3496
Sterimol/B1: 5.1394
Sterimol/B2: 5.37367
Sterimol/B3: 5.39084
Sterimol/B4: 5.55434
Sterimol/L: 12.4894
Surface and Volume Properties
Accessible surface: 553.516
Positive charged surface: 316.52
Negative charged surface: 236.995
Volume: 337.125
Hydrophobic surface: 336.496
Hydrophilic surface: 217.02
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
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.