MMsINC Database Search


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MMsINC code: MMs03071106

Type: Neutral
Formula: C₁₇H₁₁F₂NO₃

SMILES:

Fc1cc(F)cc2c1nc(cc2C(O)=O)-c1ccccc1OC

InChI:

InChI=1/C17H11F2NO3/c1-23-15-5-3-2-4-10(15)14-8-12(17(21)22)11-6-9(18)7-13(19)16(11)20-14/h2-8H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5417 kcal/mol

Physical Properties
Molecular Weight: 315.275 g/mol	logS: -4.97834	SlogP: 3.8868	Reactive groups: 0

Topological Properties
Globularity: 0.00464789	Sterimol/B1: 2.37231	Sterimol/B2: 2.37765	Sterimol/B3: 2.44398
Sterimol/B4: 8.50965	Sterimol/L: 14.0446

Surface and Volume Properties
Accessible surface: 501.482	Positive charged surface: 277.598	Negative charged surface: 211.087	Volume: 270
Hydrophobic surface: 394.527	Hydrophilic surface: 106.955

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03071107
PUBCHEM-ZINC03756411