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PUBCHEM-ZINC04097307
MMsINC code: MMs03090372
Type:
Neutral
Formula:
C
2
1
H
2
6
F
2
O
6
SMILES:
FC12C(C3CC(O)C(O)(C(=O)CO)C3(CC1O)C)CC(F)C1=CC(=O)C=CC12C
InChI:
InChI=1/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3/t11-,12-,14-,15+,16-,18-,19-,20-,21-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=205.774 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 412.429 g/mol
logS: -2.70137
SlogP: 1.4083
Reactive groups: 1
Topological Properties
Globularity: 0.133464
Sterimol/B1: 2.31826
Sterimol/B2: 3.76937
Sterimol/B3: 4.97445
Sterimol/B4: 5.41512
Sterimol/L: 15.5177
Surface and Volume Properties
Accessible surface: 550.74
Positive charged surface: 336.555
Negative charged surface: 214.185
Volume: 351.625
Hydrophobic surface: 261.369
Hydrophilic surface: 289.371
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
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: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.