MMsINC Database Search


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MMsINC code: MMs02263724

Type: Neutral
Formula: C₁₀H₁₀O₅

SMILES:

O(C)c1cccc(C(O)=O)c1C(OC)=O

InChI:

InChI=1/C10H10O5/c1-14-7-5-3-4-6(9(11)12)8(7)10(13)15-2/h3-5H,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9784 kcal/mol

Physical Properties
Molecular Weight: 210.185 g/mol	logS: -1.78639	SlogP: 1.18	Reactive groups: 0

Topological Properties
Globularity: 0.0499666	Sterimol/B1: 2.88222	Sterimol/B2: 2.9051	Sterimol/B3: 3.16389
Sterimol/B4: 6.87471	Sterimol/L: 10.067

Surface and Volume Properties
Accessible surface: 402.845	Positive charged surface: 284.79	Negative charged surface: 118.055	Volume: 186.5
Hydrophobic surface: 284.903	Hydrophilic surface: 117.942

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

MMs02263725
NCID-ZINC01613638