MMsINC Database Search


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

MMsINC code: MMs03521798

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O1c2c(CCC1(OC)C)c(C)c(O)c(C)c2C

InChI:

InChI=1/C14H20O3/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,16-5)17-13/h15H,6-7H2,1-5H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2228 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -2.46617	SlogP: 3.00503	Reactive groups: 0

Topological Properties
Globularity: 0.151897	Sterimol/B1: 2.9563	Sterimol/B2: 3.25367	Sterimol/B3: 4.562
Sterimol/B4: 6.70827	Sterimol/L: 11.8234

Surface and Volume Properties
Accessible surface: 449.407	Positive charged surface: 331.095	Negative charged surface: 118.312	Volume: 240.875
Hydrophobic surface: 390.704	Hydrophilic surface: 58.703

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.