MMsINC Database Search


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MMsINC code: MMs03072365

Type: Ionized
Formula: C₁₇H₁₀F₂NO₂-

SMILES:

Fc1cc(F)ccc1-c1nc2c(cccc2C)c(c1)C(=O)[O-]

InChI:

InChI=1/C17H11F2NO2/c1-9-3-2-4-11-13(17(21)22)8-15(20-16(9)11)12-6-5-10(18)7-14(12)19/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)=64.0645 kcal/mol

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

Topological Properties
Globularity: 0.0516939	Sterimol/B1: 2.25226	Sterimol/B2: 2.63034	Sterimol/B3: 3.52757
Sterimol/B4: 8.99211	Sterimol/L: 14.5229

Surface and Volume Properties
Accessible surface: 492.171	Positive charged surface: 218.807	Negative charged surface: 264.361	Volume: 260.375
Hydrophobic surface: 399.058	Hydrophilic surface: 93.113

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

search links for this molecule:

Parent related molecule:

MMs03072364
PUBCHEM-ZINC03757812