MMsINC Database Search


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MMsINC code: MMs01694137

Type: Neutral
Formula: C₂₀H₁₈ClNO₂

SMILES:

Clc1ccccc1OCC(=O)NC(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H18ClNO2/c1-14(16-11-10-15-6-2-3-7-17(15)12-16)22-20(23)13-24-19-9-5-4-8-18(19)21/h2-12,14H,13H2,1H3,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2342 kcal/mol

Physical Properties
Molecular Weight: 339.822 g/mol	logS: -6.31511	SlogP: 4.8449	Reactive groups: 0

Topological Properties
Globularity: 0.0516164	Sterimol/B1: 2.27264	Sterimol/B2: 2.3382	Sterimol/B3: 5.3457
Sterimol/B4: 6.59411	Sterimol/L: 18.8162

Surface and Volume Properties
Accessible surface: 621.432	Positive charged surface: 312.633	Negative charged surface: 296.726	Volume: 323.875
Hydrophobic surface: 558.649	Hydrophilic surface: 62.783

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.