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PUBCHEM-ZINC05763270
MMsINC code: MMs03376588
Type:
Neutral
Formula:
C
2
7
H
4
5
FO
2
SMILES:
FC(CCC(O)C(C)C1CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)(C)C
InChI:
InChI=1/C27H45FO2/c1-17(24(30)12-13-25(2,3)28)21-8-9-22-20-7-6-18-16-19(29)10-14-26(18,4)23(20)11-15-27(21,22)5/h6,17,19-24,29-30H,7-16H2,1-5H3/t17-,19-,20-,21+,22-,23-,24+,26-,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)=173.715 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 420.653 g/mol
logS: -7.35895
SlogP: 6.8715
Reactive groups: 0
Topological Properties
Globularity: 0.0438511
Sterimol/B1: 2.5375
Sterimol/B2: 3.55977
Sterimol/B3: 3.6324
Sterimol/B4: 6.43274
Sterimol/L: 21.3326
Surface and Volume Properties
Accessible surface: 678.927
Positive charged surface: 487.916
Negative charged surface: 191.011
Volume: 440.25
Hydrophobic surface: 485.699
Hydrophilic surface: 193.228
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
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.