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MMsINC code: MMs02784478

Type: Ionized
Formula: C₂₁H₁₄ClN₂O₄-

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc(ccc1)C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C21H15ClN2O4/c22-16-7-1-4-13(10-16)19(25)23-17-8-2-5-14(11-17)20(26)24-18-9-3-6-15(12-18)21(27)28/h1-12H,(H,23,25)(H,24,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0426 kcal/mol

Physical Properties
Molecular Weight: 393.806 g/mol	logS: -6.289	SlogP: 3.2081	Reactive groups: 0

Topological Properties
Globularity: 0.0261139	Sterimol/B1: 2.19854	Sterimol/B2: 2.56263	Sterimol/B3: 4.87667
Sterimol/B4: 8.97344	Sterimol/L: 19.2046

Surface and Volume Properties
Accessible surface: 651.484	Positive charged surface: 278.761	Negative charged surface: 372.723	Volume: 350
Hydrophobic surface: 485.11	Hydrophilic surface: 166.374

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

search links for this molecule:

Parent related molecule:

MMs02784477
PUBCHEM-ZINC01184484