MMsINC Database Search


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MMsINC code: MMs03308686

Type: Neutral
Formula: C₁₂H₁₀O₆

SMILES:

Oc1c2c(c(O)c(CO)c1CO)C(=O)C=CC2=O

InChI:

InChI=1/C12H10O6/c13-3-5-6(4-14)12(18)10-8(16)2-1-7(15)9(10)11(5)17/h1-2,13-14,17-18H,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9615 kcal/mol

Physical Properties
Molecular Weight: 250.206 g/mol	logS: -1.4675	SlogP: 0.5504	Reactive groups: 1

Topological Properties
Globularity: 0.0622361	Sterimol/B1: 2.75984	Sterimol/B2: 3.21228	Sterimol/B3: 3.86519
Sterimol/B4: 5.1784	Sterimol/L: 11.2749

Surface and Volume Properties
Accessible surface: 416.126	Positive charged surface: 265.24	Negative charged surface: 150.886	Volume: 208.375
Hydrophobic surface: 156.801	Hydrophilic surface: 259.325

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.