MMsINC Database Search


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

MMsINC code: MMs02616544

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(=O)CC(N)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17NO2/c17-14(11-15(18)19)16(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14,16H,11,17H2,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7384 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -2.63149	SlogP: 2.6205	Reactive groups: 0

Topological Properties
Globularity: 0.278036	Sterimol/B1: 2.44545	Sterimol/B2: 3.6132	Sterimol/B3: 4.20654
Sterimol/B4: 8.3013	Sterimol/L: 12.7719

Surface and Volume Properties
Accessible surface: 484.4	Positive charged surface: 284.794	Negative charged surface: 199.606	Volume: 257.375
Hydrophobic surface: 349.799	Hydrophilic surface: 134.601

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.