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MMsINC code: MMs03072364

Type: Neutral
Formula: C₁₇H₁₁F₂NO₂

SMILES:

Fc1cc(F)ccc1-c1nc2c(cccc2C)c(c1)C(O)=O

InChI:

InChI=1/C17H11F2NO2/c1-9-3-2-4-11-13(17(21)22)8-15(20-16(9)11)12-6-5-10(18)7-14(12)19/h2-8H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0656 kcal/mol

Physical Properties
Molecular Weight: 299.276 g/mol	logS: -5.08843	SlogP: 4.18662	Reactive groups: 0

Topological Properties
Globularity: 0.00560938	Sterimol/B1: 2.16826	Sterimol/B2: 2.25817	Sterimol/B3: 2.51904
Sterimol/B4: 9.5832	Sterimol/L: 14.4818

Surface and Volume Properties
Accessible surface: 486.103	Positive charged surface: 245.684	Negative charged surface: 229.855	Volume: 258.75
Hydrophobic surface: 380.888	Hydrophilic surface: 105.215

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

MMs03072365
PUBCHEM-ZINC03757812