MMsINC Database Search


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MMsINC code: MMs03449551

Type: Ionized
Formula: C₁₉H₁₅FNO₂-

SMILES:

Fc1ccc(cc1)-c1cn(c(C)c1C(=O)[O-])-c1ccc(cc1)C

InChI:

InChI=1/C19H16FNO2/c1-12-3-9-16(10-4-12)21-11-17(18(13(21)2)19(22)23)14-5-7-15(20)8-6-14/h3-11H,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5613 kcal/mol

Physical Properties
Molecular Weight: 308.332 g/mol	logS: -5.28449	SlogP: 3.26374	Reactive groups: 0

Topological Properties
Globularity: 0.0521998	Sterimol/B1: 2.80011	Sterimol/B2: 3.16765	Sterimol/B3: 3.39772
Sterimol/B4: 6.88803	Sterimol/L: 16.3089

Surface and Volume Properties
Accessible surface: 543.335	Positive charged surface: 265.084	Negative charged surface: 278.251	Volume: 296.25
Hydrophobic surface: 453.466	Hydrophilic surface: 89.869

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:

MMs03449550
PUBCHEM-ZINC05930978