MMsINC Database Search


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MMsINC code: MMs01228994

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccc(OCC(=O)NC(C)c2ccccc2)cc1

InChI:

InChI=1/C16H16ClNO2/c1-12(13-5-3-2-4-6-13)18-16(19)11-20-15-9-7-14(17)8-10-15/h2-10,12H,11H2,1H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.761 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.43723	SlogP: 3.6917	Reactive groups: 0

Topological Properties
Globularity: 0.0452621	Sterimol/B1: 2.1576	Sterimol/B2: 2.31035	Sterimol/B3: 4.85556
Sterimol/B4: 6.19488	Sterimol/L: 17.7651

Surface and Volume Properties
Accessible surface: 551.412	Positive charged surface: 279.836	Negative charged surface: 271.576	Volume: 276.625
Hydrophobic surface: 483.33	Hydrophilic surface: 68.082

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.