MMsINC Database Search


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MMsINC code: MMs01590978

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O(C)c1cc(OC)ccc1C(=O)\C=C\c1cc(C)c(O)c(c1)C

InChI:

InChI=1/C19H20O4/c1-12-9-14(10-13(2)19(12)21)5-8-17(20)16-7-6-15(22-3)11-18(16)23-4/h5-11,21H,1-4H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.419 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -4.02326	SlogP: 3.92234	Reactive groups: 1

Topological Properties
Globularity: 0.00825815	Sterimol/B1: 2.51095	Sterimol/B2: 2.52061	Sterimol/B3: 4.22583
Sterimol/B4: 6.53667	Sterimol/L: 16.7941

Surface and Volume Properties
Accessible surface: 595.175	Positive charged surface: 400.819	Negative charged surface: 194.356	Volume: 312
Hydrophobic surface: 514.048	Hydrophilic surface: 81.127

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.