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NCID-ZINC05574599
MMsINC code: MMs02477102
Type:
Neutral
Formula:
C
2
6
H
4
0
O
7
SMILES:
O1C(CO)C(O)C(O)C(O)C1OCC1(C2CC=C3C(CCC(C3)(C=C)C)C2(CCC1=O)C
)C
InChI:
InChI=1/C26H40O7/c1-5-24(2)10-8-16-15(12-24)6-7-18-25(16,3)11-9-19(28)26(18,4)14-32-23-22(31)21(30)20(29)17(13-27)33-23/h5-6,16-18,20-23,27,29-31H,1,7-14H2,2-4H3/t16-,17+,18-,20-,21-,22-,23+,24-,25-,26+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=189.306 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 464.599 g/mol
logS: -4.61117
SlogP: 2.1171
Reactive groups: 0
Topological Properties
Globularity: 0.0894659
Sterimol/B1: 3.07391
Sterimol/B2: 3.11994
Sterimol/B3: 4.98425
Sterimol/B4: 8.29558
Sterimol/L: 19.0626
Surface and Volume Properties
Accessible surface: 716.62
Positive charged surface: 515.751
Negative charged surface: 200.869
Volume: 450.25
Hydrophobic surface: 435.232
Hydrophilic surface: 281.388
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 7
Acid groups: 0
Basic groups: 0
Chiral centers: 10
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.