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MMsINC code: MMs00816733

Type: Ionized
Formula: C₁₇H₁₃ClNO₅-

SMILES:

Clc1cc(NC(=O)c2ccc(OC(=O)CC)cc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C17H14ClNO5/c1-2-15(20)24-12-6-3-10(4-7-12)16(21)19-14-9-11(18)5-8-13(14)17(22)23/h3-9H,2H2,1H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2962 kcal/mol

Physical Properties
Molecular Weight: 346.746 g/mol	logS: -4.8743	SlogP: 2.2712	Reactive groups: 0

Topological Properties
Globularity: 0.0237613	Sterimol/B1: 2.16165	Sterimol/B2: 4.04318	Sterimol/B3: 4.86708
Sterimol/B4: 5.10823	Sterimol/L: 18.7984

Surface and Volume Properties
Accessible surface: 579.729	Positive charged surface: 273.31	Negative charged surface: 306.418	Volume: 303
Hydrophobic surface: 415.764	Hydrophilic surface: 163.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00816732
CHEMBRIDGE-ZINC04977868