MMsINC Database Search


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MMsINC code: MMs02347830

Type: Ionized
Formula: C₁₂H₁₆NO₂-

SMILES:

O=C([O-])c1ccc(NCCCCC)cc1

InChI:

InChI=1/C12H17NO2/c1-2-3-4-9-13-11-7-5-10(6-8-11)12(14)15/h5-8,13H,2-4,9H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1445 kcal/mol

Physical Properties
Molecular Weight: 206.265 g/mol	logS: -2.97061	SlogP: 1.6522	Reactive groups: 0

Topological Properties
Globularity: 0.0162217	Sterimol/B1: 2.37054	Sterimol/B2: 2.3817	Sterimol/B3: 3.24546
Sterimol/B4: 4.47781	Sterimol/L: 16.7732

Surface and Volume Properties
Accessible surface: 465.03	Positive charged surface: 290.255	Negative charged surface: 174.776	Volume: 215.75
Hydrophobic surface: 333.465	Hydrophilic surface: 131.565

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:

MMs02347829
NCID-ZINC01723604