MMsINC Database Search


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

MMsINC code: MMs02846159

Type: Ionized
Formula: C₁₉H₁₃ClNO₅-

SMILES:

Clc1cc(ccc1)C(=O)n1c2c(cc3OCOc3c2)c(CC(=O)[O-])c1C

InChI:

InChI=1/C19H14ClNO5/c1-10-13(7-18(22)23)14-6-16-17(26-9-25-16)8-15(14)21(10)19(24)11-3-2-4-12(20)5-11/h2-6,8H,7,9H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3215 kcal/mol

Physical Properties
Molecular Weight: 370.768 g/mol	logS: -5.0181	SlogP: 2.31269	Reactive groups: 0

Topological Properties
Globularity: 0.10299	Sterimol/B1: 2.00831	Sterimol/B2: 3.4085	Sterimol/B3: 4.91759
Sterimol/B4: 10.0441	Sterimol/L: 14.3174

Surface and Volume Properties
Accessible surface: 565.971	Positive charged surface: 271.978	Negative charged surface: 288.731	Volume: 318.625
Hydrophobic surface: 404.295	Hydrophilic surface: 161.676

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs02846158
PUBCHEM-ZINC02005850