MMsINC Database Search


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MMsINC code: MMs00696594

Type: Neutral
Formula: C₁₉H₁₆O₄

SMILES:

O1C=C(Oc2ccc(cc2)C)C(=O)c2c1cc(OCC=C)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3856 kcal/mol

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

Topological Properties
Globularity: 0.0311001	Sterimol/B1: 2.14627	Sterimol/B2: 3.60889	Sterimol/B3: 3.63733
Sterimol/B4: 6.27328	Sterimol/L: 19.9297

Surface and Volume Properties
Accessible surface: 575.338	Positive charged surface: 318.347	Negative charged surface: 256.991	Volume: 297.625
Hydrophobic surface: 466.565	Hydrophilic surface: 108.773

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.