MMsINC Database Search


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MMsINC code: MMs03943920

Type: Neutral
Formula: C₁₁H₁₄O₅

SMILES:

Oc1ccc(cc1)C(OCCOCCO)=O

InChI:

InChI=1/C11H14O5/c12-5-6-15-7-8-16-11(14)9-1-3-10(13)4-2-9/h1-4,12-13H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2053 kcal/mol

Physical Properties
Molecular Weight: 226.228 g/mol	logS: -1.34476	SlogP: 0.5579	Reactive groups: 0

Topological Properties
Globularity: 0.0596917	Sterimol/B1: 2.9894	Sterimol/B2: 3.44533	Sterimol/B3: 3.79941
Sterimol/B4: 4.8664	Sterimol/L: 13.9655

Surface and Volume Properties
Accessible surface: 475.994	Positive charged surface: 337.884	Negative charged surface: 138.11	Volume: 212.875
Hydrophobic surface: 331.298	Hydrophilic surface: 144.696

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: no related molecules available.