MMsINC Database Search


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

MMsINC code: MMs02356433

Type: Neutral
Formula: C₁₇H₂₀O₂

SMILES:

OC(CCCC(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H20O2/c18-16(14-8-3-1-4-9-14)12-7-13-17(19)15-10-5-2-6-11-15/h1-6,8-11,16-19H,7,12-13H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9828 kcal/mol

Physical Properties
Molecular Weight: 256.345 g/mol	logS: -3.32657	SlogP: 3.8149	Reactive groups: 0

Topological Properties
Globularity: 0.0792057	Sterimol/B1: 2.10841	Sterimol/B2: 3.5544	Sterimol/B3: 3.8317
Sterimol/B4: 4.97333	Sterimol/L: 16.7045

Surface and Volume Properties
Accessible surface: 531.071	Positive charged surface: 310.744	Negative charged surface: 220.327	Volume: 270.375
Hydrophobic surface: 457.759	Hydrophilic surface: 73.312

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

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.