MMsINC Database Search


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

MMsINC code: MMs02302119

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

OC(C(NCCO)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H19NO2/c18-12-11-17-15(13-7-3-1-4-8-13)16(19)14-9-5-2-6-10-14/h1-10,15-19H,11-12H2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4502 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -2.4882	SlogP: 2.2342	Reactive groups: 0

Topological Properties
Globularity: 0.154094	Sterimol/B1: 3.01009	Sterimol/B2: 3.50207	Sterimol/B3: 3.83193
Sterimol/B4: 7.14041	Sterimol/L: 14.2002

Surface and Volume Properties
Accessible surface: 497.47	Positive charged surface: 321.519	Negative charged surface: 175.951	Volume: 266.25
Hydrophobic surface: 422.91	Hydrophilic surface: 74.56

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.