MMsINC Database Search


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

MMsINC code: MMs02658320

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

OC(Cn1c2c(cccc2)cc1)c1ccccc1

InChI:

InChI=1/C16H15NO/c18-16(14-7-2-1-3-8-14)12-17-11-10-13-6-4-5-9-15(13)17/h1-11,16,18H,12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.725 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.13415	SlogP: 3.7368	Reactive groups: 0

Topological Properties
Globularity: 0.0292404	Sterimol/B1: 2.64864	Sterimol/B2: 3.38376	Sterimol/B3: 3.96108
Sterimol/B4: 5.31769	Sterimol/L: 14.4696

Surface and Volume Properties
Accessible surface: 466.286	Positive charged surface: 248.352	Negative charged surface: 211.999	Volume: 247.875
Hydrophobic surface: 419.01	Hydrophilic surface: 47.276

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