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PUBCHEM-ZINC06020535
MMsINC code: MMs03495622
Type:
Neutral
Formula:
C
2
7
H
4
4
O
4
SMILES:
O1C(C2=C(CCC(O)C2)C1O)\C=C\1/C2CCC(C(CCCC(O)(C)C)C)C2(CCC/1)
C
InChI:
InChI=1/C27H44O4/c1-17(7-5-13-26(2,3)30)22-11-12-23-18(8-6-14-27(22,23)4)15-24-21-16-19(28)9-10-20(21)25(29)31-24/h15,17,19,22-25,28-30H,5-14,16H2,1-4H3/b18-15-/t17-,19-,22-,23-,24+,25+,27+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=158.056 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 432.645 g/mol
logS: -6.83225
SlogP: 5.2651
Reactive groups: 0
Topological Properties
Globularity: 0.171482
Sterimol/B1: 2.72521
Sterimol/B2: 3.9117
Sterimol/B3: 7.11886
Sterimol/B4: 8.15826
Sterimol/L: 16.7123
Surface and Volume Properties
Accessible surface: 732.448
Positive charged surface: 552.914
Negative charged surface: 179.534
Volume: 451.25
Hydrophobic surface: 512.868
Hydrophilic surface: 219.58
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
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.