MMsINC Database Search


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

MMsINC code: MMs00538285

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1cc(ccc1)C(=O)NC(CC(OCC)=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H20ClNO4/c1-3-25-18(22)12-17(13-7-9-16(24-2)10-8-13)21-19(23)14-5-4-6-15(20)11-14/h4-11,17H,3,12H2,1-2H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1651 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -4.70088	SlogP: 3.8684	Reactive groups: 1

Topological Properties
Globularity: 0.0800512	Sterimol/B1: 2.40201	Sterimol/B2: 2.57844	Sterimol/B3: 4.99689
Sterimol/B4: 11.4135	Sterimol/L: 16.3101

Surface and Volume Properties
Accessible surface: 643.322	Positive charged surface: 382.509	Negative charged surface: 260.813	Volume: 338.625
Hydrophobic surface: 552.829	Hydrophilic surface: 90.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.