MMsINC Database Search


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

MMsINC code: MMs02874815

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(C(=O)c1cc(ccc1)-c1ccccc1CCCO)C

InChI:

InChI=1/C17H18O3/c1-20-17(19)15-8-4-7-14(12-15)16-10-3-2-6-13(16)9-5-11-18/h2-4,6-8,10,12,18H,5,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0734 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -4.22725	SlogP: 3.06507	Reactive groups: 0

Topological Properties
Globularity: 0.198478	Sterimol/B1: 2.48388	Sterimol/B2: 4.41866	Sterimol/B3: 5.97898
Sterimol/B4: 6.39006	Sterimol/L: 14.7431

Surface and Volume Properties
Accessible surface: 520.397	Positive charged surface: 346.505	Negative charged surface: 170.611	Volume: 273.625
Hydrophobic surface: 430.3	Hydrophilic surface: 90.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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.