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IBS-ZINC02117959
MMsINC code: MMs01789275
Type:
Neutral
Formula:
C
2
6
H
4
2
O
2
SMILES:
OC1CC2=CCC3C4CCC(C(CCCC(=O)C)C)C4(CCC3C2(CC1)C)C
InChI:
InChI=1/C26H42O2/c1-17(6-5-7-18(2)27)22-10-11-23-21-9-8-19-16-20(28)12-14-25(19,3)24(21)13-15-26(22,23)4/h8,17,20-24,28H,5-7,9-16H2,1-4H3/t17-,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)=158.906 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 386.62 g/mol
logS: -8.05781
SlogP: 6.3217
Reactive groups: 1
Topological Properties
Globularity: 0.0911749
Sterimol/B1: 3.10919
Sterimol/B2: 4.16511
Sterimol/B3: 5.18953
Sterimol/B4: 5.47982
Sterimol/L: 19.6069
Surface and Volume Properties
Accessible surface: 650.773
Positive charged surface: 477.971
Negative charged surface: 172.802
Volume: 412.875
Hydrophobic surface: 519.298
Hydrophilic surface: 131.475
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 0
Chiral centers: 8
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.