MMsINC Database Search


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

MMsINC code: MMs00123694

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

Clc1ccc(NC(=O)C=2C(=O)N(c3c(cccc3)C=2O)CC)cc1

InChI:

InChI=1/C18H15ClN2O3/c1-2-21-14-6-4-3-5-13(14)16(22)15(18(21)24)17(23)20-12-9-7-11(19)8-10-12/h3-10,22H,2H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8155 kcal/mol

Physical Properties
Molecular Weight: 342.782 g/mol	logS: -4.8508	SlogP: 3.6143	Reactive groups: 0

Topological Properties
Globularity: 0.01967	Sterimol/B1: 2.0837	Sterimol/B2: 2.30278	Sterimol/B3: 3.39425
Sterimol/B4: 8.04645	Sterimol/L: 17.3382

Surface and Volume Properties
Accessible surface: 563.846	Positive charged surface: 291.393	Negative charged surface: 272.452	Volume: 305.25
Hydrophobic surface: 450.595	Hydrophilic surface: 113.251

Pharmacophoric Properties
Hydrogen bond donors: 2	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.