MMsINC Database Search


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MMsINC code: MMs03071100

Type: Neutral
Formula: C₁₈H₁₃F₂NO₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3955 kcal/mol

Physical Properties
Molecular Weight: 313.303 g/mol	logS: -5.8758	SlogP: 4.49504	Reactive groups: 0

Topological Properties
Globularity: 0.00683365	Sterimol/B1: 2.20352	Sterimol/B2: 2.51346	Sterimol/B3: 5.24176
Sterimol/B4: 5.63092	Sterimol/L: 15.1973

Surface and Volume Properties
Accessible surface: 516.589	Positive charged surface: 255.168	Negative charged surface: 251.38	Volume: 276.5
Hydrophobic surface: 410.343	Hydrophilic surface: 106.246

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03071101
PUBCHEM-ZINC03756407