MMsINC Database Search


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MMsINC code: MMs01529911

Type: Ionized
Formula: C₁₁H₁₄NO₂-

SMILES:

O=C([O-])CCc1ccc(N(C)C)cc1

InChI:

InChI=1/C11H15NO2/c1-12(2)10-6-3-9(4-7-10)5-8-11(13)14/h3-4,6-7H,5,8H2,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1282 kcal/mol

Physical Properties
Molecular Weight: 192.238 g/mol	logS: -1.48553	SlogP: 0.43507	Reactive groups: 0

Topological Properties
Globularity: 0.0476722	Sterimol/B1: 2.39438	Sterimol/B2: 2.91761	Sterimol/B3: 3.08622
Sterimol/B4: 4.89151	Sterimol/L: 13.9105

Surface and Volume Properties
Accessible surface: 417.921	Positive charged surface: 283.337	Negative charged surface: 134.584	Volume: 198.625
Hydrophobic surface: 319.697	Hydrophilic surface: 98.224

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:

MMs01529910
ENAMINE-ZINC03888869