MMsINC Database Search


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MMsINC code: MMs02219862

Type: Neutral
Formula: C₁₁H₁₀O₅

SMILES:

O1c2c(C(=O)C=C1C)c(O)cc(O)c2OC

InChI:

InChI=1/C11H10O5/c1-5-3-6(12)9-7(13)4-8(14)10(15-2)11(9)16-5/h3-4,13-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.959 kcal/mol

Physical Properties
Molecular Weight: 222.196 g/mol	logS: -2.11443	SlogP: 1.5853	Reactive groups: 1

Topological Properties
Globularity: 0.0393772	Sterimol/B1: 2.36385	Sterimol/B2: 2.69571	Sterimol/B3: 4.12234
Sterimol/B4: 6.52312	Sterimol/L: 11.0746

Surface and Volume Properties
Accessible surface: 406.378	Positive charged surface: 269.044	Negative charged surface: 137.334	Volume: 193.5
Hydrophobic surface: 272.388	Hydrophilic surface: 133.99

Pharmacophoric Properties
Hydrogen bond donors: 2	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.