MMsINC Database Search


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MMsINC code: MMs01618880

Type: Neutral
Formula: C₁₇H₁₇F₂NO₂

SMILES:

FC(F)Oc1ccc(NC(=O)C(CC)c2ccccc2)cc1

InChI:

InChI=1/C17H17F2NO2/c1-2-15(12-6-4-3-5-7-12)16(21)20-13-8-10-14(11-9-13)22-17(18)19/h3-11,15,17H,2H2,1H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3076 kcal/mol

Physical Properties
Molecular Weight: 305.324 g/mol	logS: -4.26758	SlogP: 4.8402	Reactive groups: 0

Topological Properties
Globularity: 0.12547	Sterimol/B1: 2.40509	Sterimol/B2: 3.90216	Sterimol/B3: 4.60953
Sterimol/B4: 7.36544	Sterimol/L: 14.968

Surface and Volume Properties
Accessible surface: 539.73	Positive charged surface: 303.999	Negative charged surface: 235.732	Volume: 284.375
Hydrophobic surface: 400.663	Hydrophilic surface: 139.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.