MMsINC Database Search


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MMsINC code: MMs01310193

Type: Neutral
Formula: C₁₅H₁₆ClFN₂O₂

SMILES:

Clc1cccc(F)c1-c1noc(C)c1C(=O)NC(CC)C

InChI:

InChI=1/C15H16ClFN2O2/c1-4-8(2)18-15(20)12-9(3)21-19-14(12)13-10(16)6-5-7-11(13)17/h5-8H,4H2,1-3H3,(H,18,20)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9698 kcal/mol

Physical Properties
Molecular Weight: 310.756 g/mol	logS: -4.77139	SlogP: 3.97082	Reactive groups: 0

Topological Properties
Globularity: 0.16821	Sterimol/B1: 2.32073	Sterimol/B2: 3.75546	Sterimol/B3: 4.53881
Sterimol/B4: 9.16685	Sterimol/L: 12.1045

Surface and Volume Properties
Accessible surface: 508.228	Positive charged surface: 263.124	Negative charged surface: 245.104	Volume: 279.875
Hydrophobic surface: 427.76	Hydrophilic surface: 80.468

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.