MMsINC Database Search


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

MMsINC code: MMs01841331

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

Oc1cc2cc(n(c2cc1)CCCC)C

InChI:

InChI=1/C13H17NO/c1-3-4-7-14-10(2)8-11-9-12(15)5-6-13(11)14/h5-6,8-9,15H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9448 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -2.56443	SlogP: 3.72182	Reactive groups: 0

Topological Properties
Globularity: 0.0800006	Sterimol/B1: 2.19936	Sterimol/B2: 3.05369	Sterimol/B3: 4.05421
Sterimol/B4: 6.63185	Sterimol/L: 13.4697

Surface and Volume Properties
Accessible surface: 444.406	Positive charged surface: 287.536	Negative charged surface: 150.9	Volume: 221.25
Hydrophobic surface: 364.67	Hydrophilic surface: 79.736

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

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.