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NCID-ZINC04721053
MMsINC code: MMs02396881
Type:
Neutral
Formula:
C
2
6
H
4
4
O
SMILES:
O=C1CC2(C(C1)CCC1C3CCC(C(CCCC(C)C)C)C3(CCC12)C)C
InChI:
InChI=1/C26H44O/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(27)16-26(19,5)24(21)13-14-25(22,23)4/h17-19,21-24H,6-16H2,1-5H3/t18-,19+,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)=144.135 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 372.637 g/mol
logS: -10.7516
SlogP: 7.2867
Reactive groups: 0
Topological Properties
Globularity: 0.0530704
Sterimol/B1: 3.12363
Sterimol/B2: 4.02095
Sterimol/B3: 4.35025
Sterimol/B4: 4.95505
Sterimol/L: 20.0076
Surface and Volume Properties
Accessible surface: 648.573
Positive charged surface: 476.224
Negative charged surface: 172.349
Volume: 418.25
Hydrophobic surface: 520.056
Hydrophilic surface: 128.517
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.