MMsINC Database Search


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

MMsINC code: MMs03364447

Type: Neutral
Formula: C₁₅H₂₄O₃

SMILES:

O(CC(O)CO)c1cc(cc(c1)C(C)C)C(C)C

InChI:

InChI=1/C15H24O3/c1-10(2)12-5-13(11(3)4)7-15(6-12)18-9-14(17)8-16/h5-7,10-11,14,16-17H,8-9H2,1-4H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7989 kcal/mol

Physical Properties
Molecular Weight: 252.354 g/mol	logS: -4.0389	SlogP: 2.6654	Reactive groups: 0

Topological Properties
Globularity: 0.111917	Sterimol/B1: 2.37159	Sterimol/B2: 2.63007	Sterimol/B3: 4.95055
Sterimol/B4: 7.77552	Sterimol/L: 14.4493

Surface and Volume Properties
Accessible surface: 535.93	Positive charged surface: 386.222	Negative charged surface: 149.708	Volume: 272.5
Hydrophobic surface: 350.211	Hydrophilic surface: 185.719

Pharmacophoric Properties
Hydrogen bond donors: 2	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.