MMsINC Database Search


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MMsINC code: MMs00073339

Type: Neutral
Formula: C₁₄H₁₇F₂NO

SMILES:

Fc1c(cc(cc1F)C)C(=O)N1CCCCC1C

InChI:

InChI=1/C14H17F2NO/c1-9-7-11(13(16)12(15)8-9)14(18)17-6-4-3-5-10(17)2/h7-8,10H,3-6H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.146 kcal/mol

Physical Properties
Molecular Weight: 253.292 g/mol	logS: -3.57026	SlogP: 3.28782	Reactive groups: 0

Topological Properties
Globularity: 0.121972	Sterimol/B1: 2.46483	Sterimol/B2: 2.66563	Sterimol/B3: 4.3448
Sterimol/B4: 6.06479	Sterimol/L: 12.3357

Surface and Volume Properties
Accessible surface: 454.682	Positive charged surface: 289.347	Negative charged surface: 165.335	Volume: 236.125
Hydrophobic surface: 419.086	Hydrophilic surface: 35.596

Pharmacophoric Properties
Hydrogen bond donors: 0	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.