MMsINC Database Search


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MMsINC code: MMs00521868

Type: Neutral
Formula: C₁₉H₁₄O₅

SMILES:

O1C2=C(C(CC1=O)c1cc(OC)ccc1)C(Oc1c2cccc1)=O

InChI:

InChI=1/C19H14O5/c1-22-12-6-4-5-11(9-12)14-10-16(20)24-18-13-7-2-3-8-15(13)23-19(21)17(14)18/h2-9,14H,10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7133 kcal/mol

Physical Properties
Molecular Weight: 322.316 g/mol	logS: -5.35959	SlogP: 3.056	Reactive groups: 0

Topological Properties
Globularity: 0.07073	Sterimol/B1: 2.88174	Sterimol/B2: 3.73947	Sterimol/B3: 4.81897
Sterimol/B4: 7.01755	Sterimol/L: 16.2399

Surface and Volume Properties
Accessible surface: 528.022	Positive charged surface: 325.846	Negative charged surface: 202.176	Volume: 289.375
Hydrophobic surface: 419.743	Hydrophilic surface: 108.279

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.