MMsINC Database Search


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

MMsINC code: MMs02331938

Type: Ionized
Formula: C₁₃H₁₆NO₂-

SMILES:

O=C([O-])C1(N)CCCCC1c1ccccc1

InChI:

InChI=1/C13H17NO2/c14-13(12(15)16)9-5-4-8-11(13)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,14H2,(H,15,16)/p-1/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2267 kcal/mol

Physical Properties
Molecular Weight: 218.276 g/mol	logS: -2.51149	SlogP: 0.7916	Reactive groups: 0

Topological Properties
Globularity: 0.206026	Sterimol/B1: 3.43928	Sterimol/B2: 3.72161	Sterimol/B3: 3.74807
Sterimol/B4: 5.22028	Sterimol/L: 12.2902

Surface and Volume Properties
Accessible surface: 411.773	Positive charged surface: 255.325	Negative charged surface: 156.448	Volume: 221.875
Hydrophobic surface: 316.879	Hydrophilic surface: 94.894

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

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:

MMs02331937
NCID-ZINC01702669