MMsINC Database Search


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MMsINC code: MMs03267932

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2c(cccc2)C(O)=C(C(CC(=O)C)c2cc(O)ccc2)C1=O

InChI:

InChI=1/C19H16O5/c1-11(20)9-15(12-5-4-6-13(21)10-12)17-18(22)14-7-2-3-8-16(14)24-19(17)23/h2-8,10,15,21-22H,9H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.175 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -4.01728	SlogP: 3.3432	Reactive groups: 1

Topological Properties
Globularity: 0.221099	Sterimol/B1: 2.22524	Sterimol/B2: 4.29705	Sterimol/B3: 5.10403
Sterimol/B4: 9.19083	Sterimol/L: 13.6952

Surface and Volume Properties
Accessible surface: 545.938	Positive charged surface: 310.288	Negative charged surface: 235.65	Volume: 294.125
Hydrophobic surface: 397.128	Hydrophilic surface: 148.81

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.