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CHEMBLOCK-ZINC04689647

MMsINC code: MMs00569484

Type: Ionized
Formula: C₂₁H₂₁F₃NO₄-

SMILES:

FC(F)(F)Oc1ccc(NC(=O)C(Cc2cc(cc(c2)C)C)C(C(=O)[O-])C)cc1

InChI:

InChI=1/C21H22F3NO4/c1-12-8-13(2)10-15(9-12)11-18(14(3)20(27)28)19(26)25-16-4-6-17(7-5-16)29-21(22,23)24/h4-10,14,18H,11H2,1-3H3,(H,25,26)(H,27,28)/p-1/t14-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5531 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.396 g/mol	logS: -5.64997	SlogP: 3.80531	Reactive groups: 0

Topological Properties
Globularity: 0.077531	Sterimol/B1: 2.97902	Sterimol/B2: 3.4902	Sterimol/B3: 4.91826
Sterimol/B4: 7.04628	Sterimol/L: 19.5024

Surface and Volume Properties
Accessible surface: 651.97	Positive charged surface: 320.962	Negative charged surface: 331.009	Volume: 366.5
Hydrophobic surface: 434.831	Hydrophilic surface: 217.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00569483
CHEMBLOCK-ZINC04689647