MMsINC Database Search


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MMsINC code: MMs03071042

Type: Neutral
Formula: C₁₈H₁₃F₂NO₂

SMILES:

Fc1ccc(F)cc1-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)14-7-11(19)4-6-15(14)20/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)=86.7607 kcal/mol

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

Topological Properties
Globularity: 0.00876056	Sterimol/B1: 2.18245	Sterimol/B2: 2.50833	Sterimol/B3: 3.21369
Sterimol/B4: 8.28886	Sterimol/L: 14.5185

Surface and Volume Properties
Accessible surface: 508.293	Positive charged surface: 260.898	Negative charged surface: 236.993	Volume: 275.75
Hydrophobic surface: 402.109	Hydrophilic surface: 106.184

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

MMs03071043
PUBCHEM-ZINC03756355