MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03019050

Type: Ionized
Formula: C₁₂H₁₆NO₂-

SMILES:

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

InChI:

InChI=1/C12H17NO2/c1-3-8-13-11-6-4-10(5-7-11)9(2)12(14)15/h4-7,9,13H,3,8H2,1-2H3,(H,14,15)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6334 kcal/mol

Physical Properties
Molecular Weight: 206.265 g/mol	logS: -2.20341	SlogP: 1.3619	Reactive groups: 0

Topological Properties
Globularity: 0.0563064	Sterimol/B1: 2.87508	Sterimol/B2: 3.53316	Sterimol/B3: 4.20782
Sterimol/B4: 4.96091	Sterimol/L: 14.7266

Surface and Volume Properties
Accessible surface: 450.101	Positive charged surface: 285.628	Negative charged surface: 164.473	Volume: 215.75
Hydrophobic surface: 312.89	Hydrophilic surface: 137.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03019049
PUBCHEM-ZINC03601684