MMsINC Database Search


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MMsINC code: MMs00695844

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OCC=C)cc2

InChI:

InChI=1/C19H16O4/c1-3-9-21-14-7-8-16-17(11-14)22-12-18(19(16)20)23-15-6-4-5-13(2)10-15/h3-8,10-12H,1,9H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6939 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -5.32106	SlogP: 4.05532	Reactive groups: 1

Topological Properties
Globularity: 0.0444153	Sterimol/B1: 2.4092	Sterimol/B2: 2.54261	Sterimol/B3: 5.07524
Sterimol/B4: 6.37343	Sterimol/L: 18.8463

Surface and Volume Properties
Accessible surface: 575.399	Positive charged surface: 319.668	Negative charged surface: 255.731	Volume: 297.625
Hydrophobic surface: 468.326	Hydrophilic surface: 107.073

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.