MMsINC Database Search


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

MMsINC code: MMs02369110

Type: Ionized
Formula: C₁₆H₂₁O₂-

SMILES:

O=C([O-])C1(CCC(Cc2ccccc2)C1(C)C)C

InChI:

InChI=1/C16H22O2/c1-15(2)13(9-10-16(15,3)14(17)18)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,18)/p-1/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9485 kcal/mol

Physical Properties
Molecular Weight: 245.342 g/mol	logS: -4.43572	SlogP: 2.42147	Reactive groups: 0

Topological Properties
Globularity: 0.198462	Sterimol/B1: 2.2011	Sterimol/B2: 3.89698	Sterimol/B3: 3.98042
Sterimol/B4: 6.05863	Sterimol/L: 13.8159

Surface and Volume Properties
Accessible surface: 466.645	Positive charged surface: 277.782	Negative charged surface: 188.863	Volume: 262.5
Hydrophobic surface: 363.359	Hydrophilic surface: 103.286

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

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:

Parent related molecule:

MMs02369109
NCID-ZINC01764689