MMsINC Database Search


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

MMsINC code: MMs00092314

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

OC1CCCc2c1[nH]c1c2cc(cc1)C(C)C

InChI:

InChI=1/C15H19NO/c1-9(2)10-6-7-13-12(8-10)11-4-3-5-14(17)15(11)16-13/h6-9,14,16-17H,3-5H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2765 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -3.69049	SlogP: 3.75647	Reactive groups: 0

Topological Properties
Globularity: 0.0681732	Sterimol/B1: 2.38074	Sterimol/B2: 3.56341	Sterimol/B3: 4.86589
Sterimol/B4: 5.13576	Sterimol/L: 13.6477

Surface and Volume Properties
Accessible surface: 463.844	Positive charged surface: 327.576	Negative charged surface: 130.457	Volume: 240.75
Hydrophobic surface: 352	Hydrophilic surface: 111.844

Pharmacophoric Properties
Hydrogen bond donors: 2	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.