MMsINC Database Search


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

MMsINC code: MMs00590288

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(CC(Oc1ccc(cc1)C)=O)c1ccccc1CC

InChI:

InChI=1/C17H18O3/c1-3-14-6-4-5-7-16(14)19-12-17(18)20-15-10-8-13(2)9-11-15/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9066 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -4.72537	SlogP: 3.54179	Reactive groups: 0

Topological Properties
Globularity: 0.0490907	Sterimol/B1: 2.51462	Sterimol/B2: 2.81851	Sterimol/B3: 4.39947
Sterimol/B4: 7.22564	Sterimol/L: 17.3005

Surface and Volume Properties
Accessible surface: 543.754	Positive charged surface: 333.44	Negative charged surface: 210.314	Volume: 274.625
Hydrophobic surface: 485.31	Hydrophilic surface: 58.444

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

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.