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PUBCHEM-ZINC05766078
MMsINC code: MMs03379407
Type:
Neutral
Formula:
C
2
2
H
3
0
O
7
SMILES:
O(C(=O)C1C(C)(C)C1\C=C(/C(OC)=O)\C)C1CC(=O)C(CC(O)C(O)C=C)=C
1C
InChI:
InChI=1/C22H30O7/c1-7-15(23)17(25)9-13-12(3)18(10-16(13)24)29-21(27)19-14(22(19,4)5)8-11(2)20(26)28-6/h7-8,14-15,17-19,23,25H,1,9-10H2,2-6H3/b11-8-/t14-,15+,17+,18+,19+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=89.5346 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 406.475 g/mol
logS: -2.6912
SlogP: 1.8769
Reactive groups: 1
Topological Properties
Globularity: 0.0620151
Sterimol/B1: 2.50282
Sterimol/B2: 5.18708
Sterimol/B3: 5.34614
Sterimol/B4: 6.65098
Sterimol/L: 20.2261
Surface and Volume Properties
Accessible surface: 722.996
Positive charged surface: 480.394
Negative charged surface: 242.602
Volume: 403
Hydrophobic surface: 531.318
Hydrophilic surface: 191.678
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 5
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.