MMsINC Database Search


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

MMsINC code: MMs02770175

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O=C(C1C2CC(CC2)C1C(=O)N)c1ccccc1

InChI:

InChI=1/C15H17NO2/c16-15(18)13-11-7-6-10(8-11)12(13)14(17)9-4-2-1-3-5-9/h1-5,10-13H,6-8H2,(H2,16,18)/t10-,11+,12+,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1163 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.47731	SlogP: 2.0169	Reactive groups: 0

Topological Properties
Globularity: 0.181591	Sterimol/B1: 3.32201	Sterimol/B2: 4.29791	Sterimol/B3: 4.54286
Sterimol/B4: 4.5775	Sterimol/L: 12.5998

Surface and Volume Properties
Accessible surface: 452.094	Positive charged surface: 282.511	Negative charged surface: 169.583	Volume: 239.875
Hydrophobic surface: 339.405	Hydrophilic surface: 112.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.