MMsINC Database Search


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MMsINC code: MMs00623054

Type: Ionized
Formula: C₁₄H₁₄F₂NO₃-

SMILES:

Fc1cc(F)ccc1NC(=O)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C14H15F2NO3/c15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(19)20/h5-7,9-10H,1-4H2,(H,17,18)(H,19,20)/p-1/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9161 kcal/mol

Physical Properties
Molecular Weight: 282.266 g/mol	logS: -3.529	SlogP: 1.4596	Reactive groups: 0

Topological Properties
Globularity: 0.0922272	Sterimol/B1: 2.47977	Sterimol/B2: 3.0003	Sterimol/B3: 3.9124
Sterimol/B4: 6.68948	Sterimol/L: 13.8051

Surface and Volume Properties
Accessible surface: 459.037	Positive charged surface: 264.3	Negative charged surface: 194.736	Volume: 243.25
Hydrophobic surface: 378.099	Hydrophilic surface: 80.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00623053
CHEMBRIDGE-ZINC00461466