MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02833076

Type: Ionized
Formula: C₁₈H₁₂ClN₂O₄-

SMILES:

ClC1=C(Nc2ccc(cc2)C(=O)[O-])C(=O)N(C1=O)c1ccccc1C

InChI:

InChI=1/C18H13ClN2O4/c1-10-4-2-3-5-13(10)21-16(22)14(19)15(17(21)23)20-12-8-6-11(7-9-12)18(24)25/h2-9,20H,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2749 kcal/mol

Physical Properties
Molecular Weight: 355.757 g/mol	logS: -5.40045	SlogP: 1.90312	Reactive groups: 1

Topological Properties
Globularity: 0.0299999	Sterimol/B1: 2.26198	Sterimol/B2: 4.06408	Sterimol/B3: 4.78123
Sterimol/B4: 6.56996	Sterimol/L: 16.6147

Surface and Volume Properties
Accessible surface: 566.427	Positive charged surface: 246.051	Negative charged surface: 320.377	Volume: 308.125
Hydrophobic surface: 417.482	Hydrophilic surface: 148.945

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:

MMs02833075
PUBCHEM-ZINC01939868