MMsINC Database Search


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MMsINC code: MMs02044265

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2c(ccc(OC(=O)C)c2)C(C)=C(c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C19H16O5/c1-11-16-9-8-15(23-12(2)20)10-17(16)24-19(21)18(11)13-4-6-14(22-3)7-5-13/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.88 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -5.28279	SlogP: 3.4702	Reactive groups: 0

Topological Properties
Globularity: 0.040548	Sterimol/B1: 2.16348	Sterimol/B2: 2.33334	Sterimol/B3: 4.29507
Sterimol/B4: 5.99645	Sterimol/L: 19.1556

Surface and Volume Properties
Accessible surface: 566.064	Positive charged surface: 334.376	Negative charged surface: 231.688	Volume: 298.75
Hydrophobic surface: 458.058	Hydrophilic surface: 108.006

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.