MMsINC Database Search


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

CHEMBLOCK-ZINC04581214

MMsINC code: MMs00559585

Type: Ionized
Formula: C₁₉H₁₉ClNO₄-

SMILES:

Clc1ccc(cc1)CC(=O)NC(CC(=O)[O-])c1ccc(OCC)cc1

InChI:

InChI=1/C19H20ClNO4/c1-2-25-16-9-5-14(6-10-16)17(12-19(23)24)21-18(22)11-13-3-7-15(20)8-4-13/h3-10,17H,2,11-12H2,1H3,(H,21,22)(H,23,24)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1458 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 360.817 g/mol	logS: -4.61047	SlogP: 2.37417	Reactive groups: 0

Topological Properties
Globularity: 0.0993691	Sterimol/B1: 3.68894	Sterimol/B2: 3.89179	Sterimol/B3: 4.54812
Sterimol/B4: 9.34179	Sterimol/L: 14.8335

Surface and Volume Properties
Accessible surface: 637.576	Positive charged surface: 338.524	Negative charged surface: 299.052	Volume: 336.875
Hydrophobic surface: 486.997	Hydrophilic surface: 150.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00559584
CHEMBLOCK-ZINC04581214