MMsINC Database Search


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

MMsINC code: MMs01113945

Type: Neutral
Formula: C₁₆H₁₁Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1Oc1ccc(NC(=O)\C=C/C(O)=O)cc1

InChI:

InChI=1/C16H11Cl2NO4/c17-10-1-6-14(13(18)9-10)23-12-4-2-11(3-5-12)19-15(20)7-8-16(21)22/h1-9H,(H,19,20)(H,21,22)/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1465 kcal/mol

Physical Properties
Molecular Weight: 352.173 g/mol	logS: -5.33992	SlogP: 4.365	Reactive groups: 0

Topological Properties
Globularity: 0.0813382	Sterimol/B1: 3.67415	Sterimol/B2: 4.25434	Sterimol/B3: 4.83602
Sterimol/B4: 4.87266	Sterimol/L: 17.2008

Surface and Volume Properties
Accessible surface: 573.516	Positive charged surface: 249.256	Negative charged surface: 324.26	Volume: 292
Hydrophobic surface: 445.41	Hydrophilic surface: 128.106

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.