MMsINC Database Search


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MMsINC code: MMs03436149

Type: Neutral
Formula: C₁₃H₁₆ClNO

SMILES:

Clc1cc(ccc1)\C=C\C(=O)NC(C)(C)C

InChI:

InChI=1/C13H16ClNO/c1-13(2,3)15-12(16)8-7-10-5-4-6-11(14)9-10/h4-9H,1-3H3,(H,15,16)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3015 kcal/mol

Physical Properties
Molecular Weight: 237.73 g/mol	logS: -3.75275	SlogP: 3.2679	Reactive groups: 0

Topological Properties
Globularity: 0.0452386	Sterimol/B1: 2.37505	Sterimol/B2: 3.14729	Sterimol/B3: 4.87419
Sterimol/B4: 5.84194	Sterimol/L: 14.7888

Surface and Volume Properties
Accessible surface: 476.501	Positive charged surface: 243.494	Negative charged surface: 233.006	Volume: 238.875
Hydrophobic surface: 390.08	Hydrophilic surface: 86.421

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.