MMsINC Database Search


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

MMsINC code: MMs01741477

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O(C(n1c2c(c3c1cccc3)cccc2)C)C

InChI:

InChI=1/C15H15NO/c1-11(17-2)16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-11H,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4479 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.76605	SlogP: 4.0549	Reactive groups: 0

Topological Properties
Globularity: 0.12125	Sterimol/B1: 2.18134	Sterimol/B2: 4.93434	Sterimol/B3: 5.00264
Sterimol/B4: 6.59608	Sterimol/L: 11.5952

Surface and Volume Properties
Accessible surface: 455.377	Positive charged surface: 272.478	Negative charged surface: 170.139	Volume: 234.625
Hydrophobic surface: 432.98	Hydrophilic surface: 22.397

Pharmacophoric Properties
Hydrogen bond donors: 0	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.