MMsINC Database Search


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

MMsINC code: MMs02469540

Type: Neutral
Formula: C₁₅H₁₈O₄

SMILES:

O1CC1(C)C1Cc2c(CC1)c(cc(O)c2C(O)=O)C

InChI:

InChI=1/C15H18O4/c1-8-5-12(16)13(14(17)18)11-6-9(3-4-10(8)11)15(2)7-19-15/h5,9,16H,3-4,6-7H2,1-2H3,(H,17,18)/t9-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2596 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -2.89539	SlogP: 2.29256	Reactive groups: 1

Topological Properties
Globularity: 0.0782002	Sterimol/B1: 2.10315	Sterimol/B2: 2.92017	Sterimol/B3: 3.52235
Sterimol/B4: 8.48934	Sterimol/L: 12.4843

Surface and Volume Properties
Accessible surface: 470.714	Positive charged surface: 278.648	Negative charged surface: 192.066	Volume: 249.25
Hydrophobic surface: 319.969	Hydrophilic surface: 150.745

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02469541
NCID-ZINC05518267