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NCID-ZINC05723110
MMsINC code: MMs02489840
Type:
Neutral
Formula:
C
2
0
H
2
8
O
6
SMILES:
O1CC23C(C(O)C1(O)C14C2CCC(C(=C)C1=O)C4O)C(CCC3O)(C)C
InChI:
InChI=1/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13-,15-,16+,18+,19-,20+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=155.048 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 364.438 g/mol
logS: -2.40416
SlogP: 0.3756
Reactive groups: 1
Topological Properties
Globularity: 0.397072
Sterimol/B1: 2.45885
Sterimol/B2: 3.60134
Sterimol/B3: 5.52243
Sterimol/B4: 6.24994
Sterimol/L: 11.9015
Surface and Volume Properties
Accessible surface: 506.659
Positive charged surface: 359.764
Negative charged surface: 146.895
Volume: 329.125
Hydrophobic surface: 285.686
Hydrophilic surface: 220.973
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 9
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.