MMsINC Database Search


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MMsINC code: MMs00019340

Type: Neutral
Formula: C₁₁H₁₂O₅

SMILES:

O(C(=O)C)c1c(OC)cc(cc1OC)C=O

InChI:

InChI=1/C11H12O5/c1-7(13)16-11-9(14-2)4-8(6-12)5-10(11)15-3/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2456 kcal/mol

Physical Properties
Molecular Weight: 224.212 g/mol	logS: -1.84527	SlogP: 1.4416	Reactive groups: 1

Topological Properties
Globularity: 0.0572429	Sterimol/B1: 2.69052	Sterimol/B2: 3.07542	Sterimol/B3: 5.80278
Sterimol/B4: 6.05547	Sterimol/L: 12.1792

Surface and Volume Properties
Accessible surface: 443.186	Positive charged surface: 319.582	Negative charged surface: 123.604	Volume: 206
Hydrophobic surface: 331.661	Hydrophilic surface: 111.525

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.