MMsINC Database Search


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

MMsINC code: MMs00732785

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O₃

SMILES:

Clc1cc(NC(=O)CCN2C(=O)c3c(cccc3)C2=O)cc(Cl)c1

InChI:

InChI=1/C17H12Cl2N2O3/c18-10-7-11(19)9-12(8-10)20-15(22)5-6-21-16(23)13-3-1-2-4-14(13)17(21)24/h1-4,7-9H,5-6H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3575 kcal/mol

Physical Properties
Molecular Weight: 363.2 g/mol	logS: -5.28166	SlogP: 3.6182	Reactive groups: 0

Topological Properties
Globularity: 0.0371085	Sterimol/B1: 2.32919	Sterimol/B2: 4.27295	Sterimol/B3: 4.38895
Sterimol/B4: 4.67868	Sterimol/L: 18.2757

Surface and Volume Properties
Accessible surface: 587.548	Positive charged surface: 253.497	Negative charged surface: 334.051	Volume: 304.125
Hydrophobic surface: 469.845	Hydrophilic surface: 117.703

Pharmacophoric Properties
Hydrogen bond donors: 1	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.