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NCID-ZINC05029529
MMsINC code: MMs02430201
Type:
Neutral
Formula:
C
2
8
H
4
8
O
SMILES:
O=C1CC2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CCC1)C)C
InChI:
InChI=1/C28H48O/c1-19(2)8-6-9-20(3)24-13-14-25-23-12-11-21-18-22(29)10-7-16-27(21,4)26(23)15-17-28(24,25)5/h19-21,23-26H,6-18H2,1-5H3/t20-,21-,23+,24+,25-,26+,27-,28+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=173.645 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 400.691 g/mol
logS: -11.7821
SlogP: 8.0669
Reactive groups: 0
Topological Properties
Globularity: 0.0964376
Sterimol/B1: 2.30402
Sterimol/B2: 3.7975
Sterimol/B3: 4.31404
Sterimol/B4: 8.57771
Sterimol/L: 18.1833
Surface and Volume Properties
Accessible surface: 677.867
Positive charged surface: 501.811
Negative charged surface: 176.056
Volume: 445.875
Hydrophobic surface: 554.133
Hydrophilic surface: 123.734
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
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.