MMsINC Database Search


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MMsINC code: MMs03071442

Type: Neutral
Formula: C₁₉H₁₅F₂NO₂

SMILES:

Fc1ccc(F)cc1-c1nc2c(cccc2C(C)C)c(c1)C(O)=O

InChI:

InChI=1/C19H15F2NO2/c1-10(2)12-4-3-5-13-14(19(23)24)9-17(22-18(12)13)15-8-11(20)6-7-16(15)21/h3-10H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2337 kcal/mol

Physical Properties
Molecular Weight: 327.33 g/mol	logS: -6.11887	SlogP: 5.0016	Reactive groups: 0

Topological Properties
Globularity: 0.0508023	Sterimol/B1: 2.38017	Sterimol/B2: 2.9596	Sterimol/B3: 4.86795
Sterimol/B4: 9.13476	Sterimol/L: 13.4793

Surface and Volume Properties
Accessible surface: 536.093	Positive charged surface: 289.825	Negative charged surface: 235.161	Volume: 294
Hydrophobic surface: 395.345	Hydrophilic surface: 140.748

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03071443
PUBCHEM-ZINC03756831