MMsINC Database Search


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MMsINC code: MMs00832240

Type: Ionized
Formula: C₂₁H₁₉FNO₂-

SMILES:

Fc1ccc(cc1)-c1n(-c2ccc(cc2C)C)c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C21H20FNO2/c1-14-3-10-19(15(2)13-14)23-18(9-12-21(24)25)8-11-20(23)16-4-6-17(22)7-5-16/h3-8,10-11,13H,9,12H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2867 kcal/mol

Physical Properties
Molecular Weight: 336.386 g/mol	logS: -5.19668	SlogP: 3.58271	Reactive groups: 0

Topological Properties
Globularity: 0.191596	Sterimol/B1: 1.969	Sterimol/B2: 3.98339	Sterimol/B3: 4.64771
Sterimol/B4: 10.2379	Sterimol/L: 15.1282

Surface and Volume Properties
Accessible surface: 576.894	Positive charged surface: 312.645	Negative charged surface: 264.248	Volume: 330.25
Hydrophobic surface: 478.561	Hydrophilic surface: 98.333

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00832239
CHEMDIV-ZINC00094807