MMsINC Database Search


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MMsINC code: MMs02242768

Type: Neutral
Formula: C₁₆H₂₀O₆

SMILES:

O(C)c1ccc(cc1)C(=O)C(CCC(O)=O)(CCC(O)=O)C

InChI:

InChI=1/C16H20O6/c1-16(9-7-13(17)18,10-8-14(19)20)15(21)11-3-5-12(22-2)6-4-11/h3-6H,7-10H2,1-2H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.375 kcal/mol

Physical Properties
Molecular Weight: 308.33 g/mol	logS: -1.85748	SlogP: 2.6138	Reactive groups: 0

Topological Properties
Globularity: 0.139555	Sterimol/B1: 2.34155	Sterimol/B2: 2.51111	Sterimol/B3: 5.51085
Sterimol/B4: 7.99066	Sterimol/L: 16.4623

Surface and Volume Properties
Accessible surface: 538.787	Positive charged surface: 330.289	Negative charged surface: 208.498	Volume: 285.625
Hydrophobic surface: 295.193	Hydrophilic surface: 243.594

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

MMs02242769
NCID-ZINC01586785