MMsINC Database Search


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

MMsINC code: MMs02500750

Type: Neutral
Formula: C₁₉H₂₀O

SMILES:

O=C(\C(=C/c1ccccc1)\C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C19H20O/c1-13-10-14(2)18(15(3)11-13)19(20)16(4)12-17-8-6-5-7-9-17/h5-12H,1-4H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8361 kcal/mol

Physical Properties
Molecular Weight: 264.368 g/mol	logS: -5.40222	SlogP: 4.89806	Reactive groups: 1

Topological Properties
Globularity: 0.104031	Sterimol/B1: 2.32142	Sterimol/B2: 4.11714	Sterimol/B3: 5.11688
Sterimol/B4: 5.45297	Sterimol/L: 15.7836

Surface and Volume Properties
Accessible surface: 519.128	Positive charged surface: 294.346	Negative charged surface: 224.782	Volume: 289.125
Hydrophobic surface: 495.816	Hydrophilic surface: 23.312

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.