MMsINC Database Search


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MMsINC code: MMs00628415

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1ccccc1OCC(=O)NC(C)c1cc(ccc1C)C

InChI:

InChI=1/C18H20ClNO2/c1-12-8-9-13(2)15(10-12)14(3)20-18(21)11-22-17-7-5-4-6-16(17)19/h4-10,14H,11H2,1-3H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4184 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -5.38507	SlogP: 4.30854	Reactive groups: 0

Topological Properties
Globularity: 0.0454162	Sterimol/B1: 1.98955	Sterimol/B2: 3.43776	Sterimol/B3: 3.87234
Sterimol/B4: 8.14094	Sterimol/L: 16.649

Surface and Volume Properties
Accessible surface: 588.525	Positive charged surface: 321.893	Negative charged surface: 266.632	Volume: 312.125
Hydrophobic surface: 530.426	Hydrophilic surface: 58.099

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.