MMsINC Database Search


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

MMsINC code: MMs03925297

Type: Neutral
Formula: C₂₀H₂₀O₂

SMILES:

O(C(=O)C1\C=C\c2ccc(CCc3ccc(C1)cc3)cc2)C

InChI:

InChI=1/C20H20O2/c1-22-20(21)19-13-12-17-6-4-15(5-7-17)2-3-16-8-10-18(14-19)11-9-16/h4-13,19H,2-3,14H2,1H3/b13-12-/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.307 kcal/mol

Physical Properties
Molecular Weight: 292.378 g/mol	logS: -4.70408	SlogP: 3.83021	Reactive groups: 0

Topological Properties
Globularity: 0.155826	Sterimol/B1: 2.63573	Sterimol/B2: 3.71315	Sterimol/B3: 5.00983
Sterimol/B4: 5.64941	Sterimol/L: 13.846

Surface and Volume Properties
Accessible surface: 487.548	Positive charged surface: 334.992	Negative charged surface: 152.556	Volume: 291.625
Hydrophobic surface: 447.254	Hydrophilic surface: 40.294

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

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.