MMsINC Database Search


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MMsINC code: MMs00416353

Type: Neutral
Formula: C₁₈H₁₇F₂NO₂

SMILES:

Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1ccc(F)cc1

InChI:

InChI=1/C18H17F2NO2/c19-15-5-1-13(2-6-15)17(22)21-11-9-18(23,10-12-21)14-3-7-16(20)8-4-14/h1-8,23H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.24 kcal/mol

Physical Properties
Molecular Weight: 317.335 g/mol	logS: -4.13272	SlogP: 3.4001	Reactive groups: 0

Topological Properties
Globularity: 0.103547	Sterimol/B1: 2.5439	Sterimol/B2: 4.20067	Sterimol/B3: 4.83541
Sterimol/B4: 5.26716	Sterimol/L: 15.8307

Surface and Volume Properties
Accessible surface: 524.644	Positive charged surface: 284.792	Negative charged surface: 239.852	Volume: 288.875
Hydrophobic surface: 464.155	Hydrophilic surface: 60.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.