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MMsINC code: MMs01828466

Type: Neutral
Formula: C₁₇H₂₄ClNO₃

SMILES:

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

InChI:

InChI=1/C17H24ClNO3/c1-11(2)8-9-13(17(21)22)12(3)10-16(20)19-15-7-5-4-6-14(15)18/h4-7,11-13H,8-10H2,1-3H3,(H,19,20)(H,21,22)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4092 kcal/mol

Physical Properties
Molecular Weight: 325.836 g/mol	logS: -5.06058	SlogP: 4.4417	Reactive groups: 0

Topological Properties
Globularity: 0.0588835	Sterimol/B1: 2.66338	Sterimol/B2: 3.74224	Sterimol/B3: 4.12054
Sterimol/B4: 7.22784	Sterimol/L: 17.3358

Surface and Volume Properties
Accessible surface: 591.385	Positive charged surface: 350.111	Negative charged surface: 241.274	Volume: 317.875
Hydrophobic surface: 432.69	Hydrophilic surface: 158.695

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

MMs01828467
IBS-ZINC02306238