MMsINC Database Search


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MMsINC code: MMs02972317

Type: Ionized
Formula: C₁₈H₁₅ClNO₄-

SMILES:

Clc1ccccc1C(=O)N\C(=C/c1ccc(OCC)cc1)\C(=O)[O-]

InChI:

InChI=1/C18H16ClNO4/c1-2-24-13-9-7-12(8-10-13)11-16(18(22)23)20-17(21)14-5-3-4-6-15(14)19/h3-11H,2H2,1H3,(H,20,21)(H,22,23)/p-1/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9418 kcal/mol

Physical Properties
Molecular Weight: 344.774 g/mol	logS: -5.23845	SlogP: 2.2595	Reactive groups: 0

Topological Properties
Globularity: 0.122314	Sterimol/B1: 4.09315	Sterimol/B2: 4.3957	Sterimol/B3: 4.75854
Sterimol/B4: 7.69904	Sterimol/L: 14.2417

Surface and Volume Properties
Accessible surface: 610.345	Positive charged surface: 298.329	Negative charged surface: 312.016	Volume: 313.75
Hydrophobic surface: 472.122	Hydrophilic surface: 138.223

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02972316
PUBCHEM-ZINC02979173