MMsINC Database Search


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

MMsINC code: MMs02213315

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2)cc1OC

InChI:

InChI=1/C16H15NO2/c1-18-15-10-14-13(7-8-17-14)9-16(15)19-11-12-5-3-2-4-6-12/h2-10,17H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5583 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.54344	SlogP: 4.0219	Reactive groups: 0

Topological Properties
Globularity: 0.0621524	Sterimol/B1: 2.41421	Sterimol/B2: 3.61642	Sterimol/B3: 3.61999
Sterimol/B4: 8.58017	Sterimol/L: 15.2823

Surface and Volume Properties
Accessible surface: 506.229	Positive charged surface: 317.948	Negative charged surface: 182.688	Volume: 255.875
Hydrophobic surface: 435.305	Hydrophilic surface: 70.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.