MMsINC Database Search


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MMsINC code: MMs02632395

Type: Ionized
Formula: C₂₀H₁₇FNO₂-

SMILES:

Fc1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1cc(ccc1)C

InChI:

InChI=1/C20H18FNO2/c1-14-3-2-4-18(13-14)22-17(10-12-20(23)24)9-11-19(22)15-5-7-16(21)8-6-15/h2-9,11,13H,10,12H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3576 kcal/mol

Physical Properties
Molecular Weight: 322.359 g/mol	logS: -5.03621	SlogP: 3.27429	Reactive groups: 0

Topological Properties
Globularity: 0.138104	Sterimol/B1: 2.49022	Sterimol/B2: 2.67307	Sterimol/B3: 5.44015
Sterimol/B4: 8.69035	Sterimol/L: 15.0839

Surface and Volume Properties
Accessible surface: 548.8	Positive charged surface: 290.765	Negative charged surface: 258.035	Volume: 314.5
Hydrophobic surface: 455.953	Hydrophilic surface: 92.847

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

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Parent related molecule:

MMs02632394
PUBCHEM-ZINC00094796