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PUBCHEM-ZINC02955541

MMsINC code: MMs02966389

Type: Ionized
Formula: C₂₃H₁₆ClN₂O₄-

SMILES:

Clc1ccccc1C(=O)N\C(=C\c1ccccc1)\C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C23H17ClN2O4/c24-19-12-5-4-11-18(19)21(27)26-20(13-15-7-2-1-3-8-15)22(28)25-17-10-6-9-16(14-17)23(29)30/h1-14H,(H,25,28)(H,26,27)(H,29,30)/p-1/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7229 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 419.844 g/mol	logS: -6.83085	SlogP: 3.1131	Reactive groups: 0

Topological Properties
Globularity: 0.101092	Sterimol/B1: 2.40941	Sterimol/B2: 3.69577	Sterimol/B3: 4.51115
Sterimol/B4: 11.4072	Sterimol/L: 15.8086

Surface and Volume Properties
Accessible surface: 680.929	Positive charged surface: 317.624	Negative charged surface: 363.306	Volume: 382.5
Hydrophobic surface: 541.792	Hydrophilic surface: 139.137

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02966388
PUBCHEM-ZINC02955541