MMsINC Database Search


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MMsINC code: MMs00549403

Type: Ionized
Formula: C₂₀H₁₃ClNO₃-

SMILES:

Clc1cc(ccc1)C(=O)N(c1ccccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C20H14ClNO3/c21-15-8-6-7-14(13-15)19(23)22(16-9-2-1-3-10-16)18-12-5-4-11-17(18)20(24)25/h1-13H,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.413 kcal/mol

Physical Properties
Molecular Weight: 350.781 g/mol	logS: -6.03688	SlogP: 3.682	Reactive groups: 0

Topological Properties
Globularity: 0.198443	Sterimol/B1: 3.46745	Sterimol/B2: 3.7383	Sterimol/B3: 5.15682
Sterimol/B4: 6.99933	Sterimol/L: 14.3674

Surface and Volume Properties
Accessible surface: 548.63	Positive charged surface: 244.114	Negative charged surface: 304.516	Volume: 319.5
Hydrophobic surface: 466.383	Hydrophilic surface: 82.247

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:

MMs00549402
CHEMBLOCK-ZINC04360742