MMsINC Database Search


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

MMsINC code: MMs02300145

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

O(C(=O)CCCc1cc2c(cc1)cccc2)CC

InChI:

InChI=1/C16H18O2/c1-2-18-16(17)9-5-6-13-10-11-14-7-3-4-8-15(14)12-13/h3-4,7-8,10-12H,2,5-6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8732 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -4.43031	SlogP: 3.72557	Reactive groups: 1

Topological Properties
Globularity: 0.0500286	Sterimol/B1: 2.85751	Sterimol/B2: 3.6823	Sterimol/B3: 4.04282
Sterimol/B4: 4.62258	Sterimol/L: 17.6825

Surface and Volume Properties
Accessible surface: 514.857	Positive charged surface: 322.925	Negative charged surface: 180.829	Volume: 256.125
Hydrophobic surface: 452.188	Hydrophilic surface: 62.669

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.