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NCID-ZINC05340937
MMsINC code: MMs02453350
Type:
Neutral
Formula:
C
2
8
H
4
4
O
SMILES:
O=C1CC2CCC=3C(CCC4(C=3CCC4C(\C=C/C(C(C)C)C)C)C)C2(CC1)C
InChI:
InChI=1/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-21,24,26H,9-17H2,1-6H3/b8-7-/t19-,20+,21+,24-,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)=147.496 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 396.659 g/mol
logS: -9.71067
SlogP: 7.763
Reactive groups: 0
Topological Properties
Globularity: 0.119776
Sterimol/B1: 2.5364
Sterimol/B2: 2.6407
Sterimol/B3: 5.5862
Sterimol/B4: 7.96305
Sterimol/L: 16.2015
Surface and Volume Properties
Accessible surface: 636.007
Positive charged surface: 460.387
Negative charged surface: 175.62
Volume: 437.375
Hydrophobic surface: 500.832
Hydrophilic surface: 135.175
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Acid groups: 0
Basic groups: 0
Chiral centers: 7
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.