MMsINC Database Search


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MMsINC code: MMs00652661

Type: Neutral
Formula: C₁₆H₂₄ClNO

SMILES:

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

InChI:

InChI=1/C16H24ClNO/c1-15(2,3)11-16(4,5)18-14(19)10-12-6-8-13(17)9-7-12/h6-9H,10-11H2,1-5H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.688 kcal/mol

Physical Properties
Molecular Weight: 281.827 g/mol	logS: -5.05583	SlogP: 4.21347	Reactive groups: 0

Topological Properties
Globularity: 0.132093	Sterimol/B1: 2.23145	Sterimol/B2: 2.6029	Sterimol/B3: 5.19553
Sterimol/B4: 6.00526	Sterimol/L: 16.0215

Surface and Volume Properties
Accessible surface: 529.005	Positive charged surface: 303.383	Negative charged surface: 225.622	Volume: 287.875
Hydrophobic surface: 438.67	Hydrophilic surface: 90.335

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.