MMsINC Database Search


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MMsINC code: MMs00427914

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₃

SMILES:

Clc1cc(NC(=O)C2CC(=O)N(C2)C(COC)C)ccc1C

InChI:

InChI=1/C16H21ClN2O3/c1-10-4-5-13(7-14(10)17)18-16(21)12-6-15(20)19(8-12)11(2)9-22-3/h4-5,7,11-12H,6,8-9H2,1-3H3,(H,18,21)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6884 kcal/mol

Physical Properties
Molecular Weight: 324.808 g/mol	logS: -2.8054	SlogP: 2.47032	Reactive groups: 0

Topological Properties
Globularity: 0.0598898	Sterimol/B1: 3.6558	Sterimol/B2: 3.75803	Sterimol/B3: 4.04571
Sterimol/B4: 5.63225	Sterimol/L: 17.2222

Surface and Volume Properties
Accessible surface: 578.436	Positive charged surface: 388.928	Negative charged surface: 189.508	Volume: 304.625
Hydrophobic surface: 507.658	Hydrophilic surface: 70.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.