MMsINC Database Search


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MMsINC code: MMs02365038

Type: Neutral
Formula: C₁₂H₁₆ClNO

SMILES:

ClN(Cc1ccccc1)C(=O)C(C)(C)C

InChI:

InChI=1/C12H16ClNO/c1-12(2,3)11(15)14(13)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0353 kcal/mol

Physical Properties
Molecular Weight: 225.719 g/mol	logS: -2.91489	SlogP: 3.4815	Reactive groups: 0

Topological Properties
Globularity: 0.172576	Sterimol/B1: 2.35812	Sterimol/B2: 3.74496	Sterimol/B3: 3.76548
Sterimol/B4: 6.08006	Sterimol/L: 12.0594

Surface and Volume Properties
Accessible surface: 431.202	Positive charged surface: 246.285	Negative charged surface: 184.918	Volume: 221.875
Hydrophobic surface: 354.952	Hydrophilic surface: 76.25

Pharmacophoric Properties
Hydrogen bond donors: 0	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.