MMsINC Database Search


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MMsINC code: MMs00085938

Type: Ionized
Formula: C₁₁H₁₀NO₂-

SMILES:

O=C([O-])CCn1c2c(cccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6371 kcal/mol

Physical Properties
Molecular Weight: 188.206 g/mol	logS: -1.707	SlogP: 1.0477	Reactive groups: 0

Topological Properties
Globularity: 0.0705343	Sterimol/B1: 2.96779	Sterimol/B2: 3.02068	Sterimol/B3: 3.40218
Sterimol/B4: 5.63426	Sterimol/L: 11.936

Surface and Volume Properties
Accessible surface: 389.056	Positive charged surface: 195.476	Negative charged surface: 187.737	Volume: 182.875
Hydrophobic surface: 273.911	Hydrophilic surface: 115.145

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00085937
ASINEX-ZINC00179924