MMsINC Database Search


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MMsINC code: MMs02806120

Type: Ionized
Formula: C₁₁H₈NO₂-

SMILES:

O=C([O-])c1c[nH]cc1-c1ccccc1

InChI:

InChI=1/C11H9NO2/c13-11(14)10-7-12-6-9(10)8-4-2-1-3-5-8/h1-7,12H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8654 kcal/mol

Physical Properties
Molecular Weight: 186.19 g/mol	logS: -2.48433	SlogP: 1.0452	Reactive groups: 0

Topological Properties
Globularity: 0.0800191	Sterimol/B1: 2.74448	Sterimol/B2: 3.00445	Sterimol/B3: 3.9766
Sterimol/B4: 4.37591	Sterimol/L: 11.5799

Surface and Volume Properties
Accessible surface: 374.271	Positive charged surface: 187.364	Negative charged surface: 186.907	Volume: 176.625
Hydrophobic surface: 220.507	Hydrophilic surface: 153.764

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:

MMs02806119
PUBCHEM-ZINC01442821