MMsINC Database Search


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MMsINC code: MMs01245853

Type: Ionized
Formula: C₁₁H₁₄NO₂-

SMILES:

O=C([O-])c1ccccc1NCCCC

InChI:

InChI=1/C11H15NO2/c1-2-3-8-12-10-7-5-4-6-9(10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0328 kcal/mol

Physical Properties
Molecular Weight: 192.238 g/mol	logS: -2.45539	SlogP: 1.2621	Reactive groups: 0

Topological Properties
Globularity: 0.021601	Sterimol/B1: 2.37261	Sterimol/B2: 2.3735	Sterimol/B3: 4.53742
Sterimol/B4: 4.8327	Sterimol/L: 13.9087

Surface and Volume Properties
Accessible surface: 423.069	Positive charged surface: 262.192	Negative charged surface: 160.877	Volume: 197.125
Hydrophobic surface: 315.505	Hydrophilic surface: 107.564

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:

MMs01245852
ENAMINE-ZINC01926217