MMsINC Database Search


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

MMsINC code: MMs00044639

Type: Neutral
Formula: C₁₆H₂₄O₂

SMILES:

Oc1c(cc(cc1C(=O)C)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C16H24O2/c1-10(17)12-8-11(15(2,3)4)9-13(14(12)18)16(5,6)7/h8-9,18H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4514 kcal/mol

Physical Properties
Molecular Weight: 248.366 g/mol	logS: -5.06091	SlogP: 4.1898	Reactive groups: 0

Topological Properties
Globularity: 0.148841	Sterimol/B1: 2.57415	Sterimol/B2: 3.60304	Sterimol/B3: 3.70498
Sterimol/B4: 8.2739	Sterimol/L: 11.8174

Surface and Volume Properties
Accessible surface: 483.254	Positive charged surface: 319.054	Negative charged surface: 164.2	Volume: 271.625
Hydrophobic surface: 326.212	Hydrophilic surface: 157.042

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.