MMsINC Database Search


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MMsINC code: MMs00167099

Type: Neutral
Formula: C₁₆H₂₂ClNO₂

SMILES:

Clc1ccc(OC(C(=O)N2CC(CCC2)C)(C)C)cc1

InChI:

InChI=1/C16H22ClNO2/c1-12-5-4-10-18(11-12)15(19)16(2,3)20-14-8-6-13(17)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.559 kcal/mol

Physical Properties
Molecular Weight: 295.81 g/mol	logS: -3.84647	SlogP: 3.7559	Reactive groups: 0

Topological Properties
Globularity: 0.105885	Sterimol/B1: 2.86431	Sterimol/B2: 2.8645	Sterimol/B3: 4.00273
Sterimol/B4: 7.26718	Sterimol/L: 14.2451

Surface and Volume Properties
Accessible surface: 516.744	Positive charged surface: 306.017	Negative charged surface: 210.727	Volume: 286.875
Hydrophobic surface: 443.166	Hydrophilic surface: 73.578

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

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.