MMsINC Database Search


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MMsINC code: MMs01439958

Type: Neutral
Formula: C₁₂H₁₆ClNO

SMILES:

ClC(C(=O)NCC(C)c1ccccc1)C

InChI:

InChI=1/C12H16ClNO/c1-9(8-14-12(15)10(2)13)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,14,15)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7799 kcal/mol

Physical Properties
Molecular Weight: 225.719 g/mol	logS: -2.88674	SlogP: 2.9535	Reactive groups: 0

Topological Properties
Globularity: 0.0995734	Sterimol/B1: 1.969	Sterimol/B2: 2.77972	Sterimol/B3: 4.72926
Sterimol/B4: 5.85639	Sterimol/L: 14.6746

Surface and Volume Properties
Accessible surface: 466.618	Positive charged surface: 254.996	Negative charged surface: 211.622	Volume: 225.75
Hydrophobic surface: 324.208	Hydrophilic surface: 142.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.