MMsINC Database Search


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

MMsINC code: MMs02584636

Type: Neutral
Formula: C₁₉H₂₀O₃

SMILES:

O(CCCC)c1ccc(cc1)\C=C\C(=O)c1ccc(O)cc1

InChI:

InChI=1/C19H20O3/c1-2-3-14-22-18-11-4-15(5-12-18)6-13-19(21)16-7-9-17(20)10-8-16/h4-13,20H,2-3,14H2,1H3/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9673 kcal/mol

Physical Properties
Molecular Weight: 296.366 g/mol	logS: -4.69614	SlogP: 4.4672	Reactive groups: 1

Topological Properties
Globularity: 0.00643513	Sterimol/B1: 2.39663	Sterimol/B2: 2.40638	Sterimol/B3: 3.13715
Sterimol/B4: 7.14685	Sterimol/L: 19.4448

Surface and Volume Properties
Accessible surface: 595.949	Positive charged surface: 356.37	Negative charged surface: 239.579	Volume: 305.5
Hydrophobic surface: 481.934	Hydrophilic surface: 114.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.