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MMsINC code: MMs00241363

Type: Neutral
Formula: C₁₆H₂₀ClNO₃

SMILES:

Clc1ccccc1C(OC(=O)C)C(=O)NC1CCCCC1

InChI:

InChI=1/C16H20ClNO3/c1-11(19)21-15(13-9-5-6-10-14(13)17)16(20)18-12-7-3-2-4-8-12/h5-6,9-10,12,15H,2-4,7-8H2,1H3,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9378 kcal/mol

Physical Properties
Molecular Weight: 309.793 g/mol	logS: -4.15197	SlogP: 3.4886	Reactive groups: 0

Topological Properties
Globularity: 0.131321	Sterimol/B1: 2.43599	Sterimol/B2: 3.53058	Sterimol/B3: 4.9891
Sterimol/B4: 8.67461	Sterimol/L: 14.4933

Surface and Volume Properties
Accessible surface: 538.201	Positive charged surface: 325.431	Negative charged surface: 212.77	Volume: 292.875
Hydrophobic surface: 474.65	Hydrophilic surface: 63.551

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.