MMsINC Database Search


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MMsINC code: MMs00773821

Type: Ionized
Formula: C₁₄H₁₁ClNO₂-

SMILES:

Clc1ccccc1CNc1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H12ClNO2/c15-12-7-3-1-5-10(12)9-16-13-8-4-2-6-11(13)14(17)18/h1-8,16H,9H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4535 kcal/mol

Physical Properties
Molecular Weight: 260.7 g/mol	logS: -3.91338	SlogP: 2.582	Reactive groups: 0

Topological Properties
Globularity: 0.0934318	Sterimol/B1: 2.41732	Sterimol/B2: 4.26265	Sterimol/B3: 4.80388
Sterimol/B4: 5.88029	Sterimol/L: 14.203

Surface and Volume Properties
Accessible surface: 470.673	Positive charged surface: 215.317	Negative charged surface: 255.356	Volume: 239.375
Hydrophobic surface: 387.796	Hydrophilic surface: 82.877

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:

MMs00773820
CHEMBRIDGE-ZINC04636447