MMsINC Database Search


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

MMsINC code: MMs02309961

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O=[N+]([O-])C1CC=C(CC1c1ccccc1)C

InChI:

InChI=1/C13H15NO2/c1-10-7-8-13(14(15)16)12(9-10)11-5-3-2-4-6-11/h2-7,12-13H,8-9H2,1H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5564 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.80408	SlogP: 3.1556	Reactive groups: 1

Topological Properties
Globularity: 0.206622	Sterimol/B1: 2.33921	Sterimol/B2: 3.4434	Sterimol/B3: 4.18544
Sterimol/B4: 5.96726	Sterimol/L: 12.4527

Surface and Volume Properties
Accessible surface: 417.358	Positive charged surface: 238.47	Negative charged surface: 178.888	Volume: 213.125
Hydrophobic surface: 348.569	Hydrophilic surface: 68.789

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

Ions/Tautomers related molecules: no related molecules available.