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MMsINC code: MMs01828467

Type: Ionized
Formula: C₁₇H₂₃ClNO₃-

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)/p-1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4947 kcal/mol

Physical Properties
Molecular Weight: 324.828 g/mol	logS: -5.32103	SlogP: 3.107	Reactive groups: 0

Topological Properties
Globularity: 0.0543871	Sterimol/B1: 3.16151	Sterimol/B2: 3.36119	Sterimol/B3: 4.37089
Sterimol/B4: 6.95477	Sterimol/L: 17.4996

Surface and Volume Properties
Accessible surface: 593.606	Positive charged surface: 328.371	Negative charged surface: 265.235	Volume: 318
Hydrophobic surface: 437.276	Hydrophilic surface: 156.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs01828466
IBS-ZINC02306238