MMsINC Database Search


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

MMsINC code: MMs02822198

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O1Cc2c(CC1C)cc(OC)c(C)c2O

InChI:

InChI=1/C12H16O3/c1-7-4-9-5-11(14-3)8(2)12(13)10(9)6-15-7/h5,7,13H,4,6H2,1-3H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.347 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -1.86106	SlogP: 2.43679	Reactive groups: 0

Topological Properties
Globularity: 0.0452046	Sterimol/B1: 2.53489	Sterimol/B2: 2.85381	Sterimol/B3: 3.21561
Sterimol/B4: 6.1986	Sterimol/L: 12.1321

Surface and Volume Properties
Accessible surface: 422.089	Positive charged surface: 328.308	Negative charged surface: 93.7815	Volume: 208
Hydrophobic surface: 339.249	Hydrophilic surface: 82.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.