MMsINC Database Search


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MMsINC code: MMs00521467

Type: Neutral
Formula: C₁₉H₁₄O₅

SMILES:

O1C2=C(C(CC1=O)c1ccccc1OC)C(Oc1c2cccc1)=O

InChI:

InChI=1/C19H14O5/c1-22-14-8-4-2-6-11(14)13-10-16(20)24-18-12-7-3-5-9-15(12)23-19(21)17(13)18/h2-9,13H,10H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8834 kcal/mol

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

Topological Properties
Globularity: 0.152862	Sterimol/B1: 2.49881	Sterimol/B2: 4.42916	Sterimol/B3: 5.97934
Sterimol/B4: 7.02231	Sterimol/L: 14.505

Surface and Volume Properties
Accessible surface: 524.074	Positive charged surface: 319.27	Negative charged surface: 204.804	Volume: 289.25
Hydrophobic surface: 426.051	Hydrophilic surface: 98.023

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.