MMsINC Database Search


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

MMsINC code: MMs00051643

Type: Ionized
Formula: C₁₅H₁₁ClNO₃-

SMILES:

Clc1cc(NC(=O)c2ccccc2CC(=O)[O-])ccc1

InChI:

InChI=1/C15H12ClNO3/c16-11-5-3-6-12(9-11)17-15(20)13-7-2-1-4-10(13)8-14(18)19/h1-7,9H,8H2,(H,17,20)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.606 kcal/mol

Physical Properties
Molecular Weight: 288.71 g/mol	logS: -4.38048	SlogP: 1.88467	Reactive groups: 0

Topological Properties
Globularity: 0.0558074	Sterimol/B1: 2.39441	Sterimol/B2: 3.58749	Sterimol/B3: 3.90124
Sterimol/B4: 6.10404	Sterimol/L: 14.4172

Surface and Volume Properties
Accessible surface: 486.372	Positive charged surface: 204.327	Negative charged surface: 282.045	Volume: 258.375
Hydrophobic surface: 391.665	Hydrophilic surface: 94.707

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00051642
APOLLO-ZINC02381041