MMsINC Database Search


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MMsINC code: MMs02091245

Type: Neutral
Formula: C₁₅H₁₀O₅

SMILES:

O1c2c(cc(O)c(O)c2)C(=O)C=C1c1cc(O)ccc1

InChI:

InChI=1/C15H10O5/c16-9-3-1-2-8(4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-7,16,18-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7204 kcal/mol

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

Topological Properties
Globularity: 0.00458096	Sterimol/B1: 2.09846	Sterimol/B2: 2.33957	Sterimol/B3: 3.95368
Sterimol/B4: 5.41514	Sterimol/L: 14.8023

Surface and Volume Properties
Accessible surface: 474.974	Positive charged surface: 262.359	Negative charged surface: 212.615	Volume: 235.25
Hydrophobic surface: 283.09	Hydrophilic surface: 191.884

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.