MMsINC Database Search


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MMsINC code: MMs01075560

Type: Neutral
Formula: C₁₅H₁₀O₅

SMILES:

O1C=C(Oc2ccccc2)C(=O)c2c1cc(O)cc2O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1163 kcal/mol

Physical Properties
Molecular Weight: 270.24 g/mol	logS: -3.57663	SlogP: 2.5933	Reactive groups: 1

Topological Properties
Globularity: 0.0634718	Sterimol/B1: 3.56604	Sterimol/B2: 3.61016	Sterimol/B3: 3.721
Sterimol/B4: 5.0004	Sterimol/L: 14.7114

Surface and Volume Properties
Accessible surface: 464.651	Positive charged surface: 259.629	Negative charged surface: 205.022	Volume: 235.25
Hydrophobic surface: 334.724	Hydrophilic surface: 129.927

Pharmacophoric Properties
Hydrogen bond donors: 2	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.