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MMsINC code: MMs01344824

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)CC(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C18H18ClNO3/c1-13(15-5-3-2-4-6-15)20-17(21)12-23-18(22)11-14-7-9-16(19)10-8-14/h2-10,13H,11-12H2,1H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9978 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -4.83005	SlogP: 3.39857	Reactive groups: 1

Topological Properties
Globularity: 0.0480843	Sterimol/B1: 2.20317	Sterimol/B2: 2.80014	Sterimol/B3: 4.30743
Sterimol/B4: 6.17429	Sterimol/L: 19.7879

Surface and Volume Properties
Accessible surface: 628.723	Positive charged surface: 337.2	Negative charged surface: 291.523	Volume: 314.5
Hydrophobic surface: 531.316	Hydrophilic surface: 97.407

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.