MMsINC Database Search


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

MMsINC code: MMs01344942

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1cc(C)c(OCC(OCC(=O)NC(C)c2ccccc2)=O)cc1

InChI:

InChI=1/C19H20ClNO4/c1-13-10-16(20)8-9-17(13)24-12-19(23)25-11-18(22)21-14(2)15-6-4-3-5-7-15/h3-10,14H,11-12H2,1-2H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7704 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -5.00587	SlogP: 3.54332	Reactive groups: 1

Topological Properties
Globularity: 0.0258991	Sterimol/B1: 1.9825	Sterimol/B2: 3.68896	Sterimol/B3: 3.78664
Sterimol/B4: 6.73181	Sterimol/L: 21.6421

Surface and Volume Properties
Accessible surface: 663.072	Positive charged surface: 362.005	Negative charged surface: 301.066	Volume: 339.25
Hydrophobic surface: 558.046	Hydrophilic surface: 105.026

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.