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MMsINC code: MMs00241357

Type: Neutral
Formula: C₁₆H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)C(OC(=O)C)C(=O)NC1CCCCC1

InChI:

InChI=1/C16H20ClNO3/c1-11(19)21-15(12-7-9-13(17)10-8-12)16(20)18-14-5-3-2-4-6-14/h7-10,14-15H,2-6H2,1H3,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9877 kcal/mol

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

Topological Properties
Globularity: 0.132705	Sterimol/B1: 2.42602	Sterimol/B2: 3.42432	Sterimol/B3: 4.10616
Sterimol/B4: 9.8922	Sterimol/L: 14.4627

Surface and Volume Properties
Accessible surface: 558.027	Positive charged surface: 331.203	Negative charged surface: 226.824	Volume: 293.375
Hydrophobic surface: 489.521	Hydrophilic surface: 68.506

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.