MMsINC Database Search


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MMsINC code: MMs03071040

Type: Neutral
Formula: C₁₈H₁₃F₂NO₂

SMILES:

Fc1cc(ccc1F)-c1nc2c(ccc(C)c2C)c(c1)C(O)=O

InChI:

InChI=1/C18H13F2NO2/c1-9-3-5-12-13(18(22)23)8-16(21-17(12)10(9)2)11-4-6-14(19)15(20)7-11/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)=85.2906 kcal/mol

Physical Properties
Molecular Weight: 313.303 g/mol	logS: -5.56235	SlogP: 4.49504	Reactive groups: 0

Topological Properties
Globularity: 0.00812259	Sterimol/B1: 2.12118	Sterimol/B2: 2.51	Sterimol/B3: 3.171
Sterimol/B4: 8.31904	Sterimol/L: 14.8417

Surface and Volume Properties
Accessible surface: 508.796	Positive charged surface: 247.887	Negative charged surface: 251.221	Volume: 276
Hydrophobic surface: 404.12	Hydrophilic surface: 104.676

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

MMs03071041
PUBCHEM-ZINC03756354