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MMsINC code: MMs00849291

Type: Ionized
Formula: C₁₇H₁₅ClNO₅-

SMILES:

Clc1ccccc1OCC(O)CNC(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H16ClNO5/c18-14-7-3-4-8-15(14)24-10-11(20)9-19-16(21)12-5-1-2-6-13(12)17(22)23/h1-8,11,20H,9-10H2,(H,19,21)(H,22,23)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0064 kcal/mol

Physical Properties
Molecular Weight: 348.762 g/mol	logS: -4.13733	SlogP: 0.8732	Reactive groups: 0

Topological Properties
Globularity: 0.0533065	Sterimol/B1: 2.46821	Sterimol/B2: 2.46875	Sterimol/B3: 5.23304
Sterimol/B4: 6.12005	Sterimol/L: 18.7543

Surface and Volume Properties
Accessible surface: 591.301	Positive charged surface: 286.857	Negative charged surface: 304.443	Volume: 307.5
Hydrophobic surface: 441.953	Hydrophilic surface: 149.348

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00849290
CHEMDIV-ZINC00303273