MMsINC Database Search


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MMsINC code: MMs00255266

Type: Neutral
Formula: C₁₀H₁₂O₅

SMILES:

O(CC(O)=O)c1c(OC)cccc1OC

InChI:

InChI=1/C10H12O5/c1-13-7-4-3-5-8(14-2)10(7)15-6-9(11)12/h3-5H,6H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1703 kcal/mol

Physical Properties
Molecular Weight: 212.201 g/mol	logS: -1.53186	SlogP: 1.1672	Reactive groups: 0

Topological Properties
Globularity: 0.062207	Sterimol/B1: 2.36194	Sterimol/B2: 2.66026	Sterimol/B3: 2.9264
Sterimol/B4: 9.49572	Sterimol/L: 12.1223

Surface and Volume Properties
Accessible surface: 431.914	Positive charged surface: 315.361	Negative charged surface: 116.553	Volume: 194.375
Hydrophobic surface: 308.647	Hydrophilic surface: 123.267

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

MMs00255267
ASINEX-ZINC01557109