MMsINC Database Search


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MMsINC code: MMs00049326

Type: Ionized
Formula: C₁₁H₁₀NO₂-

SMILES:

O=C([O-])c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C11H11NO2/c1-7-10(11(13)14)8-5-3-4-6-9(8)12(7)2/h3-6H,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5309 kcal/mol

Physical Properties
Molecular Weight: 188.206 g/mol	logS: -2.11203	SlogP: 1.20942	Reactive groups: 0

Topological Properties
Globularity: 0.0279848	Sterimol/B1: 2.36011	Sterimol/B2: 2.48969	Sterimol/B3: 4.64012
Sterimol/B4: 5.18472	Sterimol/L: 10.5619

Surface and Volume Properties
Accessible surface: 374.296	Positive charged surface: 206.479	Negative charged surface: 162.253	Volume: 183.5
Hydrophobic surface: 285.291	Hydrophilic surface: 89.005

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:

MMs00049325
APOLLO-ZINC01495000