MMsINC Database Search


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MMsINC code: MMs03360855

Type: Neutral
Formula: C₁₂H₁₆ClNO

SMILES:

Clc1ccc(cc1)CC(=O)NCC(C)C

InChI:

InChI=1/C12H16ClNO/c1-9(2)8-14-12(15)7-10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1713 kcal/mol

Physical Properties
Molecular Weight: 225.719 g/mol	logS: -3.05752	SlogP: 2.65467	Reactive groups: 0

Topological Properties
Globularity: 0.0699319	Sterimol/B1: 2.34032	Sterimol/B2: 3.27375	Sterimol/B3: 3.58285
Sterimol/B4: 4.79559	Sterimol/L: 15.7871

Surface and Volume Properties
Accessible surface: 472.975	Positive charged surface: 276.707	Negative charged surface: 196.268	Volume: 226.625
Hydrophobic surface: 392.413	Hydrophilic surface: 80.562

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.