MMsINC Database Search


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

MMsINC code: MMs00746288

Type: Neutral
Formula: C₂₁H₂₄O₄

SMILES:

O(CCCCOc1ccc(cc1)C=O)c1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C21H24O4/c1-3-6-17-9-12-20(21(15-17)23-2)25-14-5-4-13-24-19-10-7-18(16-22)8-11-19/h3,6-12,15-16H,4-5,13-14H2,1-2H3/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1797 kcal/mol

Physical Properties
Molecular Weight: 340.419 g/mol	logS: -5.1671	SlogP: 4.7788	Reactive groups: 1

Topological Properties
Globularity: 0.00573621	Sterimol/B1: 2.37533	Sterimol/B2: 2.37768	Sterimol/B3: 2.57244
Sterimol/B4: 8.5349	Sterimol/L: 22.5941

Surface and Volume Properties
Accessible surface: 686.563	Positive charged surface: 467.902	Negative charged surface: 218.661	Volume: 350.5
Hydrophobic surface: 588.2	Hydrophilic surface: 98.363

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.