MMsINC Database Search


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MMsINC code: MMs01222643

Type: Neutral
Formula: C₁₅H₁₄O₆

SMILES:

o1c(C)c(cc1C(OC)=O)CC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C15H14O6/c1-8-9(6-14(21-8)15(19)20-2)5-12(17)11-4-3-10(16)7-13(11)18/h3-4,6-7,16,18H,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8929 kcal/mol

Physical Properties
Molecular Weight: 290.271 g/mol	logS: -3.24195	SlogP: 2.21119	Reactive groups: 0

Topological Properties
Globularity: 0.0736703	Sterimol/B1: 2.36793	Sterimol/B2: 2.7985	Sterimol/B3: 4.66364
Sterimol/B4: 6.31211	Sterimol/L: 17.6521

Surface and Volume Properties
Accessible surface: 527.549	Positive charged surface: 340.977	Negative charged surface: 186.573	Volume: 262.125
Hydrophobic surface: 356.283	Hydrophilic surface: 171.266

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.