MMsINC Database Search


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

MMsINC code: MMs00793812

Type: Ionized
Formula: C₁₆H₁₂Cl₂NO₅-

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1ccc(O)cc1C(=O)[O-])C

InChI:

InChI=1/C16H13Cl2NO5/c1-8(24-14-5-2-9(17)6-12(14)18)15(21)19-13-4-3-10(20)7-11(13)16(22)23/h2-8,20H,1H3,(H,19,21)(H,22,23)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6669 kcal/mol

Physical Properties
Molecular Weight: 369.18 g/mol	logS: -5.09538	SlogP: 2.4685	Reactive groups: 0

Topological Properties
Globularity: 0.0871711	Sterimol/B1: 2.46963	Sterimol/B2: 3.17324	Sterimol/B3: 6.33805
Sterimol/B4: 6.66243	Sterimol/L: 17.2208

Surface and Volume Properties
Accessible surface: 569.992	Positive charged surface: 229.359	Negative charged surface: 340.632	Volume: 303.875
Hydrophobic surface: 401.79	Hydrophilic surface: 168.202

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00793811
CHEMBRIDGE-ZINC04825149