MMsINC Database Search


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

MMsINC code: MMs02845847

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

o1c2cc(ccc2nc1-c1ccccc1)C(CO)C

InChI:

InChI=1/C16H15NO2/c1-11(10-18)13-7-8-14-15(9-13)19-16(17-14)12-5-3-2-4-6-12/h2-9,11,18H,10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4253 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -4.73481	SlogP: 3.5906	Reactive groups: 0

Topological Properties
Globularity: 0.0375287	Sterimol/B1: 2.3756	Sterimol/B2: 3.78135	Sterimol/B3: 4.5674
Sterimol/B4: 4.86917	Sterimol/L: 16.5789

Surface and Volume Properties
Accessible surface: 502.56	Positive charged surface: 316.038	Negative charged surface: 186.522	Volume: 251.125
Hydrophobic surface: 393.958	Hydrophilic surface: 108.602

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