MMsINC Database Search


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

MMsINC code: MMs00051002

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O(C(=O)c1ccccc1N)Cc1ccccc1

InChI:

InChI=1/C14H13NO2/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9H,10,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6011 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.25539	SlogP: 2.8922	Reactive groups: 0

Topological Properties
Globularity: 0.0672518	Sterimol/B1: 3.59994	Sterimol/B2: 3.75447	Sterimol/B3: 3.93851
Sterimol/B4: 4.69355	Sterimol/L: 14.5047

Surface and Volume Properties
Accessible surface: 465.786	Positive charged surface: 273.678	Negative charged surface: 192.107	Volume: 226.875
Hydrophobic surface: 382.888	Hydrophilic surface: 82.898

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

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.