MMsINC Database Search


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MMsINC code: MMs01256702

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)CNC(=O)Cc1cc(OC)ccc1

InChI:

InChI=1/C16H16ClNO2/c1-20-15-4-2-3-13(9-15)10-16(19)18-11-12-5-7-14(17)8-6-12/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1461 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.14505	SlogP: 3.47387	Reactive groups: 0

Topological Properties
Globularity: 0.0325417	Sterimol/B1: 2.45648	Sterimol/B2: 2.90686	Sterimol/B3: 3.646
Sterimol/B4: 5.77991	Sterimol/L: 18.5027

Surface and Volume Properties
Accessible surface: 551.674	Positive charged surface: 326.479	Negative charged surface: 225.195	Volume: 276.5
Hydrophobic surface: 494.629	Hydrophilic surface: 57.045

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.