MMsINC Database Search


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MMsINC code: MMs01557324

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)C(NC(=O)COC(=O)c1cc(ccc1)C)C

InChI:

InChI=1/C18H18ClNO3/c1-12-4-3-5-15(10-12)18(22)23-11-17(21)20-13(2)14-6-8-16(19)9-7-14/h3-10,13H,11H2,1-2H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5851 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -5.2425	SlogP: 3.77812	Reactive groups: 0

Topological Properties
Globularity: 0.0330729	Sterimol/B1: 2.97852	Sterimol/B2: 3.45032	Sterimol/B3: 3.9989
Sterimol/B4: 5.53243	Sterimol/L: 20.2571

Surface and Volume Properties
Accessible surface: 613.949	Positive charged surface: 321.223	Negative charged surface: 292.726	Volume: 316
Hydrophobic surface: 516.766	Hydrophilic surface: 97.183

Pharmacophoric Properties
Hydrogen bond donors: 1	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.