MMsINC Database Search


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MMsINC code: MMs03521670

Type: Neutral
Formula: C₁₅H₁₆O₆

SMILES:

O(C)C1=CC(=O)c2c(C1=O)c(O)c(CC(O)C)c(C)c2O

InChI:

InChI=1/C15H16O6/c1-6(16)4-8-7(2)13(18)11-9(17)5-10(21-3)15(20)12(11)14(8)19/h5-6,16,18-19H,4H2,1-3H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.458 kcal/mol

Physical Properties
Molecular Weight: 292.287 g/mol	logS: -2.33204	SlogP: 1.23879	Reactive groups: 1

Topological Properties
Globularity: 0.0423289	Sterimol/B1: 2.45732	Sterimol/B2: 2.64797	Sterimol/B3: 3.44703
Sterimol/B4: 6.59489	Sterimol/L: 14.9864

Surface and Volume Properties
Accessible surface: 483.374	Positive charged surface: 328.305	Negative charged surface: 155.07	Volume: 261.625
Hydrophobic surface: 284.881	Hydrophilic surface: 198.493

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.