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MMsINC code: MMs02161524

Type: Neutral
Formula: C₁₀H₁₂O₅

SMILES:

O(COC)c1ccc(cc1OC)C(O)=O

InChI:

InChI=1/C10H12O5/c1-13-6-15-8-4-3-7(10(11)12)5-9(8)14-2/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)=56.7052 kcal/mol

Physical Properties
Molecular Weight: 212.201 g/mol	logS: -1.30318	SlogP: 1.3761	Reactive groups: 0

Topological Properties
Globularity: 0.0844671	Sterimol/B1: 2.40347	Sterimol/B2: 4.17495	Sterimol/B3: 4.23564
Sterimol/B4: 5.97698	Sterimol/L: 12.4356

Surface and Volume Properties
Accessible surface: 418.931	Positive charged surface: 315.539	Negative charged surface: 103.392	Volume: 193.375
Hydrophobic surface: 282.663	Hydrophilic surface: 136.268

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

MMs02161525
MAYBRIDGE-ZINC03138194