MMsINC Database Search


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

MMsINC code: MMs02577067

Type: Neutral
Formula: C₂₀H₂₂ClNO₅

SMILES:

Clc1ccc(OC(C(OC(C(=O)Nc2ccc(OCC)cc2)C)=O)C)cc1

InChI:

InChI=1/C20H22ClNO5/c1-4-25-17-11-7-16(8-12-17)22-19(23)13(2)27-20(24)14(3)26-18-9-5-15(21)6-10-18/h5-14H,4H2,1-3H3,(H,22,23)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.18 kcal/mol

Physical Properties
Molecular Weight: 391.851 g/mol	logS: -5.60616	SlogP: 4.0764	Reactive groups: 0

Topological Properties
Globularity: 0.028206	Sterimol/B1: 2.55788	Sterimol/B2: 3.39048	Sterimol/B3: 4.04026
Sterimol/B4: 6.00134	Sterimol/L: 23.7925

Surface and Volume Properties
Accessible surface: 697.112	Positive charged surface: 390.36	Negative charged surface: 306.752	Volume: 362.625
Hydrophobic surface: 555.942	Hydrophilic surface: 141.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.