MMsINC Database Search


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MMsINC code: MMs00002744

Type: Ionized
Formula: C₁₁H₁₀NO₂-

SMILES:

O=C([O-])CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6435 kcal/mol

Physical Properties
Molecular Weight: 188.206 g/mol	logS: -1.84802	SlogP: 0.85037	Reactive groups: 0

Topological Properties
Globularity: 0.0673774	Sterimol/B1: 2.55272	Sterimol/B2: 2.7726	Sterimol/B3: 3.28497
Sterimol/B4: 6.39937	Sterimol/L: 12.0823

Surface and Volume Properties
Accessible surface: 389.493	Positive charged surface: 206.062	Negative charged surface: 178.991	Volume: 182.5
Hydrophobic surface: 246.325	Hydrophilic surface: 143.168

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:

MMs00002743
ACROSORGANICS-ZINC00007700