MMsINC Database Search


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MMsINC code: MMs02808273

Type: Neutral
Formula: C₁₆H₂₂ClNO₃

SMILES:

Clc1ccc(cc1OC(C(=O)NCC1OCCC1)(C)C)C

InChI:

InChI=1/C16H22ClNO3/c1-11-6-7-13(17)14(9-11)21-16(2,3)15(19)18-10-12-5-4-8-20-12/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.731 kcal/mol

Physical Properties
Molecular Weight: 311.809 g/mol	logS: -4.16548	SlogP: 3.10102	Reactive groups: 0

Topological Properties
Globularity: 0.105272	Sterimol/B1: 2.40387	Sterimol/B2: 3.04775	Sterimol/B3: 4.18534
Sterimol/B4: 8.48337	Sterimol/L: 14.9967

Surface and Volume Properties
Accessible surface: 559.676	Positive charged surface: 350.878	Negative charged surface: 208.798	Volume: 298.75
Hydrophobic surface: 492.601	Hydrophilic surface: 67.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.