MMsINC Database Search


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

MMsINC code: MMs02197319

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

OC(C)c1[nH]c2c(cccc2)c1-c1ccccc1

InChI:

InChI=1/C16H15NO/c1-11(18)16-15(12-7-3-2-4-8-12)13-9-5-6-10-14(13)17-16/h2-11,17-18H,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5742 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -4.35231	SlogP: 3.9837	Reactive groups: 0

Topological Properties
Globularity: 0.141745	Sterimol/B1: 2.14997	Sterimol/B2: 2.90666	Sterimol/B3: 4.78019
Sterimol/B4: 7.312	Sterimol/L: 12.7466

Surface and Volume Properties
Accessible surface: 467.529	Positive charged surface: 274.799	Negative charged surface: 188.075	Volume: 243.5
Hydrophobic surface: 380.252	Hydrophilic surface: 87.277

Pharmacophoric Properties
Hydrogen bond donors: 2	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.