MMsINC Database Search


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

MMsINC code: MMs02273524

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

O(C(CC)C(O)=O)c1ccc(cc1)C(CC)(C)C

InChI:

InChI=1/C15H22O3/c1-5-13(14(16)17)18-12-9-7-11(8-10-12)15(3,4)6-2/h7-10,13H,5-6H2,1-4H3,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8432 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -4.49488	SlogP: 3.6162	Reactive groups: 0

Topological Properties
Globularity: 0.106898	Sterimol/B1: 2.21318	Sterimol/B2: 2.25606	Sterimol/B3: 4.76837
Sterimol/B4: 5.88143	Sterimol/L: 14.1871

Surface and Volume Properties
Accessible surface: 492.07	Positive charged surface: 318.025	Negative charged surface: 174.045	Volume: 262.875
Hydrophobic surface: 321.802	Hydrophilic surface: 170.268

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

MMs02273525
NCID-ZINC01627288