MMsINC Database Search


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

MMsINC code: MMs02492820

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

O1c2c(CCC1(C)C)cc1c(OCCC1O)c2

InChI:

InChI=1/C14H18O3/c1-14(2)5-3-9-7-10-11(15)4-6-16-13(10)8-12(9)17-14/h7-8,11,15H,3-6H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2354 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -2.64733	SlogP: 2.70157	Reactive groups: 0

Topological Properties
Globularity: 0.0803581	Sterimol/B1: 1.969	Sterimol/B2: 3.87168	Sterimol/B3: 4.23714
Sterimol/B4: 4.73987	Sterimol/L: 13.4323

Surface and Volume Properties
Accessible surface: 437.953	Positive charged surface: 321.859	Negative charged surface: 116.094	Volume: 231.5
Hydrophobic surface: 344.992	Hydrophilic surface: 92.961

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.