MMsINC Database Search


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MMsINC code: MMs00843438

Type: Neutral
Formula: C₁₄H₁₆ClFN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)NC(C)C)ccc1F

InChI:

InChI=1/C14H16ClFN2O2/c1-8(2)17-14(20)9-5-13(19)18(7-9)10-3-4-12(16)11(15)6-10/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,20)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7084 kcal/mol

Physical Properties
Molecular Weight: 298.745 g/mol	logS: -3.12448	SlogP: 2.3566	Reactive groups: 0

Topological Properties
Globularity: 0.125578	Sterimol/B1: 3.35864	Sterimol/B2: 4.32423	Sterimol/B3: 4.40419
Sterimol/B4: 4.75223	Sterimol/L: 15.1084

Surface and Volume Properties
Accessible surface: 515.438	Positive charged surface: 279.607	Negative charged surface: 235.831	Volume: 265.5
Hydrophobic surface: 406.461	Hydrophilic surface: 108.977

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.