MMsINC Database Search


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MMsINC code: MMs03071160

Type: Neutral
Formula: C₁₈H₁₃F₂NO₂

SMILES:

Fc1cc(F)ccc1-c1nc2c(cc(cc2C)C)c(c1)C(O)=O

InChI:

InChI=1/C18H13F2NO2/c1-9-5-10(2)17-13(6-9)14(18(22)23)8-16(21-17)12-4-3-11(19)7-15(12)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)=77.6236 kcal/mol

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

Topological Properties
Globularity: 0.00797984	Sterimol/B1: 2.45809	Sterimol/B2: 2.51236	Sterimol/B3: 5.19282
Sterimol/B4: 6.53125	Sterimol/L: 15.3862

Surface and Volume Properties
Accessible surface: 517.432	Positive charged surface: 272.787	Negative charged surface: 233.864	Volume: 279.625
Hydrophobic surface: 412.128	Hydrophilic surface: 105.304

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

MMs03071161
PUBCHEM-ZINC03756463