MMsINC Database Search


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

MMsINC code: MMs02108168

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4373 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -4.57403	SlogP: 3.88097	Reactive groups: 0

Topological Properties
Globularity: 0.0326186	Sterimol/B1: 2.64342	Sterimol/B2: 3.61595	Sterimol/B3: 3.61932
Sterimol/B4: 4.96674	Sterimol/L: 19.3424

Surface and Volume Properties
Accessible surface: 560.268	Positive charged surface: 359.783	Negative charged surface: 200.485	Volume: 276.75
Hydrophobic surface: 486.935	Hydrophilic surface: 73.333

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.