MMsINC Database Search


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MMsINC code: MMs00483431

Type: Neutral
Formula: C₁₀H₁₀O₅

SMILES:

O(C)c1cc(OCC(O)=O)ccc1C=O

InChI:

InChI=1/C10H10O5/c1-14-9-4-8(15-6-10(12)13)3-2-7(9)5-11/h2-5H,6H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.562 kcal/mol

Physical Properties
Molecular Weight: 210.185 g/mol	logS: -1.48759	SlogP: 0.9711	Reactive groups: 1

Topological Properties
Globularity: 0.0144033	Sterimol/B1: 1.969	Sterimol/B2: 2.37472	Sterimol/B3: 2.37572
Sterimol/B4: 7.19168	Sterimol/L: 13.0717

Surface and Volume Properties
Accessible surface: 416.864	Positive charged surface: 275.063	Negative charged surface: 141.801	Volume: 187.25
Hydrophobic surface: 236.453	Hydrophilic surface: 180.411

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00483432
BACHEM-ZINC02522683