MMsINC Database Search


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MMsINC code: MMs03071101

Type: Ionized
Formula: C₁₈H₁₂F₂NO₂-

SMILES:

Fc1cc(F)cc2c1nc(cc2C(=O)[O-])-c1cc(C)c(cc1)C

InChI:

InChI=1/C18H13F2NO2/c1-9-3-4-11(5-10(9)2)16-8-14(18(22)23)13-6-12(19)7-15(20)17(13)21-16/h3-8H,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)=69.8193 kcal/mol

Physical Properties
Molecular Weight: 312.295 g/mol	logS: -6.13625	SlogP: 3.16034	Reactive groups: 0

Topological Properties
Globularity: 0.0231499	Sterimol/B1: 2.38222	Sterimol/B2: 3.31096	Sterimol/B3: 5.15623
Sterimol/B4: 5.26716	Sterimol/L: 15.3549

Surface and Volume Properties
Accessible surface: 522.625	Positive charged surface: 236.79	Negative charged surface: 276.04	Volume: 278.375
Hydrophobic surface: 421.443	Hydrophilic surface: 101.182

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:

MMs03071100
PUBCHEM-ZINC03756407