MMsINC Database Search


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MMsINC code: MMs00939324

Type: Ionized
Formula: C₁₅H₁₃ClNO₂-

SMILES:

Clc1ccc(cc1)CNc1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C15H14ClNO2/c16-13-5-1-12(2-6-13)10-17-14-7-3-11(4-8-14)9-15(18)19/h1-8,17H,9-10H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7461 kcal/mol

Physical Properties
Molecular Weight: 274.727 g/mol	logS: -3.97485	SlogP: 2.51087	Reactive groups: 0

Topological Properties
Globularity: 0.0645442	Sterimol/B1: 2.11459	Sterimol/B2: 2.74018	Sterimol/B3: 4.30673
Sterimol/B4: 4.6775	Sterimol/L: 16.9057

Surface and Volume Properties
Accessible surface: 512.211	Positive charged surface: 241.249	Negative charged surface: 270.962	Volume: 257.625
Hydrophobic surface: 408.072	Hydrophilic surface: 104.139

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

MMs00939323
CHEMDIV-ZINC04636452