MMsINC Database Search


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MMsINC code: MMs02945259

Type: Ionized
Formula: C₁₅H₁₂ClN₂O₃-

SMILES:

Clc1ccc(NC(=O)NC(C(=O)[O-])c2ccccc2)cc1

InChI:

InChI=1/C15H13ClN2O3/c16-11-6-8-12(9-7-11)17-15(21)18-13(14(19)20)10-4-2-1-3-5-10/h1-9,13H,(H,19,20)(H2,17,18,21)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1896 kcal/mol

Physical Properties
Molecular Weight: 303.725 g/mol	logS: -4.18667	SlogP: 2.0482	Reactive groups: 0

Topological Properties
Globularity: 0.112696	Sterimol/B1: 2.47453	Sterimol/B2: 3.25423	Sterimol/B3: 4.58978
Sterimol/B4: 7.20359	Sterimol/L: 15.0918

Surface and Volume Properties
Accessible surface: 523.453	Positive charged surface: 235.533	Negative charged surface: 287.919	Volume: 271.375
Hydrophobic surface: 394.992	Hydrophilic surface: 128.461

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02945258
PUBCHEM-ZINC02862961