MMsINC Database Search


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

MMsINC code: MMs02220958

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)-c1n2c(CCC2)c(COC(=O)C)c1COC(=O)C

InChI:

InChI=1/C19H20ClNO4/c1-12(22)24-10-16-17(11-25-13(2)23)19(21-9-3-4-18(16)21)14-5-7-15(20)8-6-14/h5-8H,3-4,9-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.012 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -4.16832	SlogP: 4.68007	Reactive groups: 0

Topological Properties
Globularity: 0.135563	Sterimol/B1: 2.57392	Sterimol/B2: 4.47844	Sterimol/B3: 6.28278
Sterimol/B4: 7.00274	Sterimol/L: 16.252

Surface and Volume Properties
Accessible surface: 624.108	Positive charged surface: 363.757	Negative charged surface: 260.352	Volume: 338.5
Hydrophobic surface: 523.254	Hydrophilic surface: 100.854

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.