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NCID-ZINC05080581
MMsINC code: MMs02437212
Type:
Neutral
Formula:
C
2
2
H
2
9
FO
3
SMILES:
FC12C(C3CCC(C(=O)C)C3(CC1O)C)C=C(C1=CC(=O)CCC12C)C
InChI:
InChI=1/C22H29FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h9-10,15-16,18-19,26H,5-8,11H2,1-4H3/t15-,16-,18+,19+,20+,21+,22+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=147.586 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 360.469 g/mol
logS: -3.47028
SlogP: 4.3724
Reactive groups: 1
Topological Properties
Globularity: 0.129098
Sterimol/B1: 2.27142
Sterimol/B2: 3.74244
Sterimol/B3: 4.36966
Sterimol/B4: 7.86587
Sterimol/L: 15.4403
Surface and Volume Properties
Accessible surface: 545.456
Positive charged surface: 360.009
Negative charged surface: 185.448
Volume: 346.125
Hydrophobic surface: 412.917
Hydrophilic surface: 132.539
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
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: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.