MMsINC Database Search


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MMsINC code: MMs03169791

Type: Ionized
Formula: C₁₅H₁₂ClN₂O₃-

SMILES:

Clc1cccc(C)c1NC(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H13ClN2O3/c1-9-5-4-7-11(16)13(9)18-15(21)17-12-8-3-2-6-10(12)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)=37.8476 kcal/mol

Physical Properties
Molecular Weight: 303.725 g/mol	logS: -4.37666	SlogP: 2.65592	Reactive groups: 0

Topological Properties
Globularity: 0.0336026	Sterimol/B1: 2.33106	Sterimol/B2: 2.73115	Sterimol/B3: 4.2161
Sterimol/B4: 6.73269	Sterimol/L: 15.5189

Surface and Volume Properties
Accessible surface: 511.96	Positive charged surface: 235.731	Negative charged surface: 276.229	Volume: 269.625
Hydrophobic surface: 403.486	Hydrophilic surface: 108.474

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs03169790
PUBCHEM-ZINC04776624