MMsINC Database Search


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

MMsINC code: MMs02371263

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

O(C(=O)Cc1ccccc1)CCCc1ccccc1

InChI:

InChI=1/C17H18O2/c18-17(14-16-10-5-2-6-11-16)19-13-7-12-15-8-3-1-4-9-15/h1-6,8-11H,7,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5949 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -3.85922	SlogP: 3.40504	Reactive groups: 1

Topological Properties
Globularity: 0.0326102	Sterimol/B1: 2.83403	Sterimol/B2: 3.61727	Sterimol/B3: 3.61835
Sterimol/B4: 3.72808	Sterimol/L: 18.515

Surface and Volume Properties
Accessible surface: 543.245	Positive charged surface: 333.92	Negative charged surface: 209.325	Volume: 267
Hydrophobic surface: 508.743	Hydrophilic surface: 34.502

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