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MMsINC code: MMs03263861

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

O(CCCC)c1cc(O)c(cc1)C(O)=O

InChI:

InChI=1/C11H14O4/c1-2-3-6-15-8-4-5-9(11(13)14)10(12)7-8/h4-5,7,12H,2-3,6H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7984 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -2.08691	SlogP: 2.2693	Reactive groups: 0

Topological Properties
Globularity: 0.0172803	Sterimol/B1: 2.42185	Sterimol/B2: 2.45785	Sterimol/B3: 3.63687
Sterimol/B4: 4.11998	Sterimol/L: 15.0429

Surface and Volume Properties
Accessible surface: 439.796	Positive charged surface: 296.84	Negative charged surface: 142.956	Volume: 201.75
Hydrophobic surface: 276.311	Hydrophilic surface: 163.485

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03263862
PUBCHEM-ZINC05420503