MMsINC Database Search


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

MMsINC code: MMs02425165

Type: Neutral
Formula: C₁₄H₁₆O

SMILES:

o1c2c(c3CCCCc13)c(ccc2C)C

InChI:

InChI=1/C14H16O/c1-9-7-8-10(2)14-13(9)11-5-3-4-6-12(11)15-14/h7-8H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7901 kcal/mol

Physical Properties
Molecular Weight: 200.281 g/mol	logS: -4.55341	SlogP: 3.92838	Reactive groups: 0

Topological Properties
Globularity: 0.0498259	Sterimol/B1: 2.1897	Sterimol/B2: 2.90061	Sterimol/B3: 3.00251
Sterimol/B4: 7.4022	Sterimol/L: 11.7857

Surface and Volume Properties
Accessible surface: 418.052	Positive charged surface: 289.702	Negative charged surface: 123.063	Volume: 214.125
Hydrophobic surface: 411.406	Hydrophilic surface: 6.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.