MMsINC Database Search


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

MMsINC code: MMs02318413

Type: Ionized
Formula: C₁₂H₁₆NO₂-

SMILES:

O=C([O-])C(N)(CC(C)C)c1ccccc1

InChI:

InChI=1/C12H17NO2/c1-9(2)8-12(13,11(14)15)10-6-4-3-5-7-10/h3-7,9H,8,13H2,1-2H3,(H,14,15)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1056 kcal/mol

Physical Properties
Molecular Weight: 206.265 g/mol	logS: -2.86551	SlogP: 0.9481	Reactive groups: 0

Topological Properties
Globularity: 0.193293	Sterimol/B1: 3.60281	Sterimol/B2: 4.05364	Sterimol/B3: 4.11484
Sterimol/B4: 4.24875	Sterimol/L: 12.3636

Surface and Volume Properties
Accessible surface: 417.826	Positive charged surface: 242.207	Negative charged surface: 175.618	Volume: 216.25
Hydrophobic surface: 293.982	Hydrophilic surface: 123.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02318412
NCID-ZINC01685201