MMsINC Database Search


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

MMsINC code: MMs03505891

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

O(C(=O)CC(C)c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C17H18O2/c1-13(12-17(18)19-2)14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0748 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -4.6516	SlogP: 4.0202	Reactive groups: 1

Topological Properties
Globularity: 0.0523201	Sterimol/B1: 2.27259	Sterimol/B2: 3.84157	Sterimol/B3: 4.00296
Sterimol/B4: 5.3324	Sterimol/L: 17.4909

Surface and Volume Properties
Accessible surface: 519.931	Positive charged surface: 314.961	Negative charged surface: 193.03	Volume: 265.125
Hydrophobic surface: 465.243	Hydrophilic surface: 54.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.