MMsINC Database Search


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

MMsINC code: MMs00548371

Type: Ionized
Formula: C₁₇H₁₁ClNO₃-

SMILES:

Clc1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)C(=O)[O-]

InChI:

InChI=1/C17H12ClNO3/c18-12-7-5-11(6-8-12)9-19-10-14(16(20)17(21)22)13-3-1-2-4-15(13)19/h1-8,10H,9H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1015 kcal/mol

Physical Properties
Molecular Weight: 312.732 g/mol	logS: -4.63218	SlogP: 2.542	Reactive groups: 0

Topological Properties
Globularity: 0.139753	Sterimol/B1: 3.36094	Sterimol/B2: 3.66976	Sterimol/B3: 4.58658
Sterimol/B4: 8.66132	Sterimol/L: 13.5399

Surface and Volume Properties
Accessible surface: 516.758	Positive charged surface: 206.897	Negative charged surface: 304.404	Volume: 280.625
Hydrophobic surface: 375.164	Hydrophilic surface: 141.594

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:

MMs00548370
CHEMBLOCK-ZINC04344006