MMsINC Database Search


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MMsINC code: MMs00019221

Type: Neutral
Formula: C₁₅H₁₀O₅

SMILES:

O1c2c(c(O)c(O)c(O)c2)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2203 kcal/mol

Physical Properties
Molecular Weight: 270.24 g/mol	logS: -3.46264	SlogP: 2.4196	Reactive groups: 1

Topological Properties
Globularity: 0.00523049	Sterimol/B1: 2.14414	Sterimol/B2: 2.28529	Sterimol/B3: 3.70867
Sterimol/B4: 5.3401	Sterimol/L: 14.7937

Surface and Volume Properties
Accessible surface: 467.315	Positive charged surface: 264.514	Negative charged surface: 202.801	Volume: 235.25
Hydrophobic surface: 294.932	Hydrophilic surface: 172.383

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.