MMsINC Database Search


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MMsINC code: MMs02742299

Type: Neutral
Formula: C₁₅H₁₂O₅

SMILES:

O1CC(c2ccc(O)cc2O)C(=O)c2c1cc(O)cc2

InChI:

InChI=1/C15H12O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-6,12,16-18H,7H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4615 kcal/mol

Physical Properties
Molecular Weight: 272.256 g/mol	logS: -2.50709	SlogP: 2.1623	Reactive groups: 0

Topological Properties
Globularity: 0.156456	Sterimol/B1: 2.75484	Sterimol/B2: 3.29616	Sterimol/B3: 4.44927
Sterimol/B4: 6.13532	Sterimol/L: 13.1373

Surface and Volume Properties
Accessible surface: 463.958	Positive charged surface: 279.102	Negative charged surface: 184.856	Volume: 238.125
Hydrophobic surface: 276.591	Hydrophilic surface: 187.367

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.