MMsINC Database Search


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MMsINC code: MMs01461706

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2c(cccc2)C(=O)C=C1C(OCCOc1cc(ccc1)C)=O

InChI:

InChI=1/C19H16O5/c1-13-5-4-6-14(11-13)22-9-10-23-19(21)18-12-16(20)15-7-2-3-8-17(15)24-18/h2-8,11-12H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6183 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -5.5074	SlogP: 3.07622	Reactive groups: 1

Topological Properties
Globularity: 0.0534258	Sterimol/B1: 2.5162	Sterimol/B2: 2.89	Sterimol/B3: 5.12715
Sterimol/B4: 7.7111	Sterimol/L: 16.5415

Surface and Volume Properties
Accessible surface: 606.252	Positive charged surface: 357.904	Negative charged surface: 248.348	Volume: 304.75
Hydrophobic surface: 514.223	Hydrophilic surface: 92.029

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.