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IBS-ZINC02083400
MMsINC code: MMs01781782
Type:
Neutral
Formula:
C
2
8
H
4
4
O
SMILES:
OC1CC2=CC=C3C4CCC(C(\C=C\C(C(C)C)C)C)C4(CCC3C2(CC1)C)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/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26+,27+,28-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=160.109 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 396.659 g/mol
logS: -9.60531
SlogP: 7.3308
Reactive groups: 0
Topological Properties
Globularity: 0.126759
Sterimol/B1: 3.06061
Sterimol/B2: 3.74285
Sterimol/B3: 5.38342
Sterimol/B4: 8.25485
Sterimol/L: 16.2658
Surface and Volume Properties
Accessible surface: 654.67
Positive charged surface: 491.036
Negative charged surface: 163.635
Volume: 439.125
Hydrophobic surface: 523.353
Hydrophilic surface: 131.317
Pharmacophoric Properties
Hydrogen bond donors: 1
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.