MMsINC Database Search


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

MMsINC code: MMs00793248

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)Nc2cc(ccc2)C(O)=O)cc1

InChI:

InChI=1/C18H15ClN2O4/c19-13-4-6-15(7-5-13)21-10-12(9-16(21)22)17(23)20-14-3-1-2-11(8-14)18(24)25/h1-8,12H,9-10H2,(H,20,23)(H,24,25)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.75 kcal/mol

Physical Properties
Molecular Weight: 358.781 g/mol	logS: -3.96834	SlogP: 3.0298	Reactive groups: 0

Topological Properties
Globularity: 0.0239041	Sterimol/B1: 2.29522	Sterimol/B2: 2.89618	Sterimol/B3: 4.01482
Sterimol/B4: 6.36012	Sterimol/L: 18.499

Surface and Volume Properties
Accessible surface: 590.664	Positive charged surface: 305.024	Negative charged surface: 285.64	Volume: 313.375
Hydrophobic surface: 422.147	Hydrophilic surface: 168.517

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00793249
CHEMBRIDGE-ZINC04821068