MMsINC Database Search


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

MMsINC code: MMs02578693

Type: Neutral
Formula: C₁₈H₁₇O₂+

SMILES:

[o+]1c2c(ccc(c2)C)c(OCC)cc1-c1ccccc1

InChI:

InChI=1/C18H17O2/c1-3-19-17-12-16(14-7-5-4-6-8-14)20-18-11-13(2)9-10-15(17)18/h4-12H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2269 kcal/mol

Physical Properties
Molecular Weight: 265.332 g/mol	logS: -6.35115	SlogP: 5.08802	Reactive groups: 0

Topological Properties
Globularity: 0.0132235	Sterimol/B1: 2.18989	Sterimol/B2: 2.37655	Sterimol/B3: 2.50758
Sterimol/B4: 10.3959	Sterimol/L: 14.2969

Surface and Volume Properties
Accessible surface: 523.679	Positive charged surface: 312.658	Negative charged surface: 200.2	Volume: 272.75
Hydrophobic surface: 481.075	Hydrophilic surface: 42.604

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.