MMsINC Database Search


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MMsINC code: MMs02363568

Type: Ionized
Formula: C₁₅H₁₂ClN₂O₄-

SMILES:

Clc1cc(OC)c(NC(=O)Nc2cc(ccc2)C(=O)[O-])cc1

InChI:

InChI=1/C15H13ClN2O4/c1-22-13-8-10(16)5-6-12(13)18-15(21)17-11-4-2-3-9(7-11)14(19)20/h2-8H,1H3,(H,19,20)(H2,17,18,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3338 kcal/mol

Physical Properties
Molecular Weight: 319.724 g/mol	logS: -4.26657	SlogP: 2.3561	Reactive groups: 0

Topological Properties
Globularity: 0.00295079	Sterimol/B1: 2.38894	Sterimol/B2: 2.38936	Sterimol/B3: 2.52498
Sterimol/B4: 7.55845	Sterimol/L: 16.9165

Surface and Volume Properties
Accessible surface: 545.68	Positive charged surface: 274.81	Negative charged surface: 270.87	Volume: 278.125
Hydrophobic surface: 396.717	Hydrophilic surface: 148.963

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:

MMs02363567
NCID-ZINC01753836