MMsINC Database Search


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MMsINC code: MMs00622425

Type: Neutral
Formula: C₁₅H₁₂O₆

SMILES:

o1c(ccc1C=O)-c1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C15H12O6/c1-19-14(17)10-5-9(6-11(7-10)15(18)20-2)13-4-3-12(8-16)21-13/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.261 kcal/mol

Physical Properties
Molecular Weight: 288.255 g/mol	logS: -4.3012	SlogP: 2.3323	Reactive groups: 1

Topological Properties
Globularity: 0.00809572	Sterimol/B1: 2.00737	Sterimol/B2: 2.37529	Sterimol/B3: 2.37576
Sterimol/B4: 9.58864	Sterimol/L: 15.0089

Surface and Volume Properties
Accessible surface: 533.848	Positive charged surface: 356.15	Negative charged surface: 177.698	Volume: 261.875
Hydrophobic surface: 378.989	Hydrophilic surface: 154.859

Pharmacophoric Properties
Hydrogen bond donors: 0	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.