MMsINC Database Search


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MMsINC code: MMs03071421

Type: Ionized
Formula: C₂₀H₁₇FNO₂-

SMILES:

Fc1c2nc(cc(c2ccc1)C(=O)[O-])-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H18FNO2/c1-20(2,3)13-9-7-12(8-10-13)17-11-15(19(23)24)14-5-4-6-16(21)18(14)22-17/h4-11H,1-3H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7777 kcal/mol

Physical Properties
Molecular Weight: 322.359 g/mol	logS: -6.91301	SlogP: 3.7019	Reactive groups: 0

Topological Properties
Globularity: 0.0292021	Sterimol/B1: 2.40339	Sterimol/B2: 3.83446	Sterimol/B3: 4.91318
Sterimol/B4: 6.51945	Sterimol/L: 16.6114

Surface and Volume Properties
Accessible surface: 554.932	Positive charged surface: 283.731	Negative charged surface: 260.129	Volume: 310
Hydrophobic surface: 409.874	Hydrophilic surface: 145.058

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03071420
PUBCHEM-ZINC03756780