MMsINC Database Search


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

MMsINC code: MMs00646624

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(cc2)C(OC(C)C)=O)cc1C

InChI:

InChI=1/C19H20ClNO4/c1-12(2)25-19(23)14-4-6-15(7-5-14)21-18(22)11-24-16-8-9-17(20)13(3)10-16/h4-10,12H,11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8521 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -5.3626	SlogP: 4.23112	Reactive groups: 0

Topological Properties
Globularity: 0.0152691	Sterimol/B1: 2.12008	Sterimol/B2: 2.53057	Sterimol/B3: 3.74848
Sterimol/B4: 7.22122	Sterimol/L: 21.6569

Surface and Volume Properties
Accessible surface: 653.574	Positive charged surface: 372.391	Negative charged surface: 281.183	Volume: 339.125
Hydrophobic surface: 527.023	Hydrophilic surface: 126.551

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.