MMsINC Database Search


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MMsINC code: MMs00077356

Type: Neutral
Formula: C₁₇H₁₅F₂NO

SMILES:

Fc1cc(ccc1F)C1CC(=O)Nc2c1cc(C)c(c2)C

InChI:

InChI=1/C17H15F2NO/c1-9-5-13-12(11-3-4-14(18)15(19)7-11)8-17(21)20-16(13)6-10(9)2/h3-7,12H,8H2,1-2H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2832 kcal/mol

Physical Properties
Molecular Weight: 287.309 g/mol	logS: -4.83302	SlogP: 4.05574	Reactive groups: 0

Topological Properties
Globularity: 0.213333	Sterimol/B1: 2.40485	Sterimol/B2: 3.86653	Sterimol/B3: 4.75197
Sterimol/B4: 7.24609	Sterimol/L: 12.689

Surface and Volume Properties
Accessible surface: 489.375	Positive charged surface: 258.844	Negative charged surface: 230.531	Volume: 261.125
Hydrophobic surface: 427.354	Hydrophilic surface: 62.021

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.