MMsINC Database Search


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

MMsINC code: MMs02616383

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

OC(=O)CC(N)C\C=C\c1ccccc1

InChI:

InChI=1/C12H15NO2/c13-11(9-12(14)15)8-4-7-10-5-2-1-3-6-10/h1-7,11H,8-9,13H2,(H,14,15)/b7-4+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7475 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.62875	SlogP: 1.8919	Reactive groups: 0

Topological Properties
Globularity: 0.0481649	Sterimol/B1: 2.88878	Sterimol/B2: 3.41231	Sterimol/B3: 3.85355
Sterimol/B4: 4.40312	Sterimol/L: 15.259

Surface and Volume Properties
Accessible surface: 450.133	Positive charged surface: 268.288	Negative charged surface: 181.845	Volume: 210.5
Hydrophobic surface: 305.208	Hydrophilic surface: 144.925

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.