MMsINC Database Search


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

MMsINC code: MMs03248160

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(C)c1ccc(cc1)CC(=O)Cc1ccc(OC)cc1

InChI:

InChI=1/C17H18O3/c1-19-16-7-3-13(4-8-16)11-15(18)12-14-5-9-17(20-2)10-6-14/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5614 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -3.68139	SlogP: 3.05804	Reactive groups: 1

Topological Properties
Globularity: 0.0937881	Sterimol/B1: 2.18828	Sterimol/B2: 3.67626	Sterimol/B3: 4.65767
Sterimol/B4: 6.19389	Sterimol/L: 16.9476

Surface and Volume Properties
Accessible surface: 543.089	Positive charged surface: 387.364	Negative charged surface: 155.725	Volume: 274.75
Hydrophobic surface: 503.54	Hydrophilic surface: 39.549

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.