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NCID-ZINC05048780
MMsINC code: MMs02432850
Type:
Neutral
Formula:
C
2
8
H
4
8
O
SMILES:
OC1CCC2(C(CCC3C4CCC(C(CCCC(C)C)C)C4(CCC23)C)C1=C)C
InChI:
InChI=1/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-19,21-26,29H,4,7-17H2,1-3,5-6H3/t19-,21+,22-,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)=245.316 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 400.691 g/mol
logS: -11.3568
SlogP: 7.6347
Reactive groups: 0
Topological Properties
Globularity: 0.0875984
Sterimol/B1: 2.60589
Sterimol/B2: 3.93963
Sterimol/B3: 3.9773
Sterimol/B4: 8.88254
Sterimol/L: 18.2844
Surface and Volume Properties
Accessible surface: 679.506
Positive charged surface: 506.481
Negative charged surface: 173.025
Volume: 445
Hydrophobic surface: 521.745
Hydrophilic surface: 157.761
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Acid groups: 0
Basic groups: 0
Chiral centers: 9
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.