MMsINC Database Search


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MMsINC code: MMs00020719

Type: Ionized
Formula: C₁₁H₁₀NO₂-

SMILES:

O=C([O-])Cc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C11H11NO2/c1-7-9(6-11(13)14)8-4-2-3-5-10(8)12-7/h2-5,12H,6H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6499 kcal/mol

Physical Properties
Molecular Weight: 188.206 g/mol	logS: -2.27949	SlogP: 0.76869	Reactive groups: 0

Topological Properties
Globularity: 0.0655789	Sterimol/B1: 2.5461	Sterimol/B2: 2.71435	Sterimol/B3: 3.41706
Sterimol/B4: 6.73909	Sterimol/L: 10.5713

Surface and Volume Properties
Accessible surface: 380.03	Positive charged surface: 194.924	Negative charged surface: 180.537	Volume: 181.625
Hydrophobic surface: 273.482	Hydrophilic surface: 106.548

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:

MMs00020718
ALFAAESAR-ZINC00245044