MMsINC Database Search


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

MMsINC code: MMs03943447

Type: Ionized
Formula: C₁₆H₁₃ClNO₃-

SMILES:

Clc1ccccc1NC(=O)CC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H14ClNO3/c17-13-8-4-5-9-14(13)18-15(19)10-12(16(20)21)11-6-2-1-3-7-11/h1-9,12H,10H2,(H,18,19)(H,20,21)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0978 kcal/mol

Physical Properties
Molecular Weight: 302.737 g/mol	logS: -4.1634	SlogP: 2.2023	Reactive groups: 0

Topological Properties
Globularity: 0.0458163	Sterimol/B1: 2.81924	Sterimol/B2: 4.02527	Sterimol/B3: 4.33927
Sterimol/B4: 4.68034	Sterimol/L: 16.6122

Surface and Volume Properties
Accessible surface: 511.546	Positive charged surface: 236.292	Negative charged surface: 275.253	Volume: 275.5
Hydrophobic surface: 423.706	Hydrophilic surface: 87.84

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

MMs03943446
SPECS-ZINC04671131