MMsINC Database Search


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MMsINC code: MMs03072367

Type: Ionized
Formula: C₁₇H₁₀F₂NO₂-

SMILES:

Fc1cc(ccc1F)-c1nc2c(cccc2C)c(c1)C(=O)[O-]

InChI:

InChI=1/C17H11F2NO2/c1-9-3-2-4-11-12(17(21)22)8-15(20-16(9)11)10-5-6-13(18)14(19)7-10/h2-8H,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.73 kcal/mol

Physical Properties
Molecular Weight: 298.268 g/mol	logS: -5.34888	SlogP: 2.85192	Reactive groups: 0

Topological Properties
Globularity: 0.0296867	Sterimol/B1: 2.25799	Sterimol/B2: 2.38801	Sterimol/B3: 3.21109
Sterimol/B4: 9.00411	Sterimol/L: 14.5197

Surface and Volume Properties
Accessible surface: 489.586	Positive charged surface: 210.497	Negative charged surface: 268.85	Volume: 259.5
Hydrophobic surface: 396.629	Hydrophilic surface: 92.957

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

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Parent related molecule:

MMs03072366
PUBCHEM-ZINC03757813