MMsINC Database Search


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MMsINC code: MMs01279263

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1c2c(ccc(O)c2)C(=CC1=O)COC(=O)c1ccccc1C

InChI:

InChI=1/C18H14O5/c1-11-4-2-3-5-14(11)18(21)22-10-12-8-17(20)23-16-9-13(19)6-7-15(12)16/h2-9,19H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.157 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -5.06863	SlogP: 2.86002	Reactive groups: 0

Topological Properties
Globularity: 0.00642487	Sterimol/B1: 1.969	Sterimol/B2: 2.23454	Sterimol/B3: 2.51433
Sterimol/B4: 7.98494	Sterimol/L: 16.961

Surface and Volume Properties
Accessible surface: 533.105	Positive charged surface: 289.622	Negative charged surface: 243.482	Volume: 282.25
Hydrophobic surface: 388.263	Hydrophilic surface: 144.842

Pharmacophoric Properties
Hydrogen bond donors: 1	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.