MMsINC Database Search


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MMsINC code: MMs02617272

Type: Neutral
Formula: C₁₂H₁₃F₂NO₂

SMILES:

Fc1cc(ccc1F)CC1CC(NC1)C(O)=O

InChI:

InChI=1/C12H13F2NO2/c13-9-2-1-7(4-10(9)14)3-8-5-11(12(16)17)15-6-8/h1-2,4,8,11,15H,3,5-6H2,(H,16,17)/t8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5078 kcal/mol

Physical Properties
Molecular Weight: 241.237 g/mol	logS: -2.19959	SlogP: 1.56997	Reactive groups: 0

Topological Properties
Globularity: 0.0908768	Sterimol/B1: 2.46683	Sterimol/B2: 3.54052	Sterimol/B3: 3.59521
Sterimol/B4: 5.23612	Sterimol/L: 14.1568

Surface and Volume Properties
Accessible surface: 431.532	Positive charged surface: 252.077	Negative charged surface: 179.456	Volume: 212.25
Hydrophobic surface: 307.953	Hydrophilic surface: 123.579

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.