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MMsINC code: MMs00269612

Type: Neutral
Formula: C₁₆H₂₂ClNO₃

SMILES:

Clc1ccccc1NC(=O)CC(C(CC(C)C)C(O)=O)C

InChI:

InChI=1/C16H22ClNO3/c1-10(2)8-12(16(20)21)11(3)9-15(19)18-14-7-5-4-6-13(14)17/h4-7,10-12H,8-9H2,1-3H3,(H,18,19)(H,20,21)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1252 kcal/mol

Physical Properties
Molecular Weight: 311.809 g/mol	logS: -4.54536	SlogP: 4.0516	Reactive groups: 0

Topological Properties
Globularity: 0.0825619	Sterimol/B1: 3.02582	Sterimol/B2: 3.06519	Sterimol/B3: 4.90896
Sterimol/B4: 6.25177	Sterimol/L: 15.9531

Surface and Volume Properties
Accessible surface: 559.88	Positive charged surface: 320.842	Negative charged surface: 239.037	Volume: 300
Hydrophobic surface: 403.823	Hydrophilic surface: 156.057

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00269613
ASINEX-ZINC02344551