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PUBCHEM-ZINC02955993

MMsINC code: MMs02966442

Type: Ionized
Formula: C₂₃H₁₅ClN₃O₆-

SMILES:

Clc1ccccc1C(=O)N\C(=C/c1cc([N+](=O)[O-])ccc1)\C(=O)Nc1cc(ccc
1)C(=O)[O-]

InChI:

InChI=1/C23H16ClN3O6/c24-19-10-2-1-9-18(19)21(28)26-20(12-14-5-3-8-17(11-14)27(32)33)22(29)25-16-7-4-6-15(13-16)23(30)31/h1-13H,(H,25,29)(H,26,28)(H,30,31)/p-1/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.33 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 464.841 g/mol	logS: -7.62108	SlogP: 3.0213	Reactive groups: 0

Topological Properties
Globularity: 0.117283	Sterimol/B1: 4.17833	Sterimol/B2: 4.31854	Sterimol/B3: 4.79357
Sterimol/B4: 7.68195	Sterimol/L: 17.3037

Surface and Volume Properties
Accessible surface: 700.227	Positive charged surface: 287.999	Negative charged surface: 412.228	Volume: 399.375
Hydrophobic surface: 472.142	Hydrophilic surface: 228.085

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: 0

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Parent related molecule:

MMs02966441
PUBCHEM-ZINC02955993