MMsINC Database Search


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

MMsINC code: MMs02243352

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

OC(CC(=O)c1ccccc1)c1ccncc1

InChI:

InChI=1/C14H13NO2/c16-13(11-4-2-1-3-5-11)10-14(17)12-6-8-15-9-7-12/h1-9,14,17H,10H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5567 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -1.87893	SlogP: 2.4835	Reactive groups: 0

Topological Properties
Globularity: 0.0881444	Sterimol/B1: 3.30659	Sterimol/B2: 3.60516	Sterimol/B3: 3.62565
Sterimol/B4: 4.93016	Sterimol/L: 14.1209

Surface and Volume Properties
Accessible surface: 452.112	Positive charged surface: 278.575	Negative charged surface: 173.537	Volume: 226.625
Hydrophobic surface: 371.115	Hydrophilic surface: 80.997

Pharmacophoric Properties
Hydrogen bond donors: 1	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.