MMsINC Database Search


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MMsINC code: MMs02916526

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1ccccc1OCc1cc(ccc1)C(=O)NCC(C)C

InChI:

InChI=1/C18H20ClNO2/c1-13(2)11-20-18(21)15-7-5-6-14(10-15)12-22-17-9-4-3-8-16(17)19/h3-10,13H,11-12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4818 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -4.81433	SlogP: 4.5712	Reactive groups: 0

Topological Properties
Globularity: 0.0413844	Sterimol/B1: 3.05515	Sterimol/B2: 4.33689	Sterimol/B3: 4.62439
Sterimol/B4: 5.38715	Sterimol/L: 19.1202

Surface and Volume Properties
Accessible surface: 600.919	Positive charged surface: 335.936	Negative charged surface: 264.983	Volume: 314.25
Hydrophobic surface: 515.28	Hydrophilic surface: 85.639

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.