MMsINC Database Search


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

MMsINC code: MMs00766328

Type: Ionized
Formula: C₁₅H₁₁ClNO₄-

SMILES:

Clc1cc(NC(=O)c2ccc(OC)cc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C15H12ClNO4/c1-21-11-5-2-9(3-6-11)14(18)17-13-8-10(16)4-7-12(13)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.878 kcal/mol

Physical Properties
Molecular Weight: 304.709 g/mol	logS: -4.36939	SlogP: 1.9644	Reactive groups: 0

Topological Properties
Globularity: 0.0121187	Sterimol/B1: 2.53304	Sterimol/B2: 2.6742	Sterimol/B3: 4.36072
Sterimol/B4: 5.56031	Sterimol/L: 16.3704

Surface and Volume Properties
Accessible surface: 512.957	Positive charged surface: 252.37	Negative charged surface: 260.587	Volume: 263.25
Hydrophobic surface: 398.095	Hydrophilic surface: 114.862

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:

MMs00766327
CHEMBRIDGE-ZINC04201498