MMsINC Database Search


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MMsINC code: MMs00073976

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCC1OCCC1

InChI:

InChI=1/C16H17ClN2O3/c1-10-14(16(20)18-9-11-5-4-8-21-11)15(19-22-10)12-6-2-3-7-13(12)17/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.455 kcal/mol

Physical Properties
Molecular Weight: 320.776 g/mol	logS: -4.31524	SlogP: 3.21222	Reactive groups: 0

Topological Properties
Globularity: 0.133908	Sterimol/B1: 2.40332	Sterimol/B2: 3.76782	Sterimol/B3: 4.96535
Sterimol/B4: 9.77887	Sterimol/L: 13.3721

Surface and Volume Properties
Accessible surface: 567.581	Positive charged surface: 326.475	Negative charged surface: 241.107	Volume: 293.125
Hydrophobic surface: 505.362	Hydrophilic surface: 62.219

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.