MMsINC Database Search


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

MMsINC code: MMs00498704

Type: Ionized
Formula: C₂₀H₁₁ClNO₃-

SMILES:

Clc1ccc(cc1)-c1oc(cc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C20H12ClNO3/c21-13-7-5-12(6-8-13)18-9-10-19(25-18)17-11-15(20(23)24)14-3-1-2-4-16(14)22-17/h1-11H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7567 kcal/mol

Physical Properties
Molecular Weight: 348.765 g/mol	logS: -7.29537	SlogP: 4.1787	Reactive groups: 0

Topological Properties
Globularity: 0.00153258	Sterimol/B1: 2.38807	Sterimol/B2: 2.62157	Sterimol/B3: 4.79251
Sterimol/B4: 5.38522	Sterimol/L: 18.3074

Surface and Volume Properties
Accessible surface: 573.977	Positive charged surface: 238.453	Negative charged surface: 331.338	Volume: 310.875
Hydrophobic surface: 470.587	Hydrophilic surface: 103.39

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00498703
CHEMBLOCK-ZINC00107569