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MMsINC code: MMs03016961

Type: Ionized
Formula: C₁₇H₂₂ClN₂O₅-

SMILES:

Clc1cccc(NC(=O)C(NC(OC(C)(C)C)=O)C(C)C)c1C(=O)[O-]

InChI:

InChI=1/C17H23ClN2O5/c1-9(2)13(20-16(24)25-17(3,4)5)14(21)19-11-8-6-7-10(18)12(11)15(22)23/h6-9,13H,1-5H3,(H,19,21)(H,20,24)(H,22,23)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1974 kcal/mol

Physical Properties
Molecular Weight: 369.825 g/mol	logS: -4.51288	SlogP: 2.1913	Reactive groups: 0

Topological Properties
Globularity: 0.0981842	Sterimol/B1: 2.50236	Sterimol/B2: 3.9067	Sterimol/B3: 4.14289
Sterimol/B4: 7.62285	Sterimol/L: 17.3534

Surface and Volume Properties
Accessible surface: 618.796	Positive charged surface: 346.932	Negative charged surface: 271.864	Volume: 339.75
Hydrophobic surface: 419.464	Hydrophilic surface: 199.332

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03016960
PUBCHEM-ZINC03581159