MMsINC Database Search


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MMsINC code: MMs03297873

Type: Ionized
Formula: C₁₁H₁₁O₄-

SMILES:

O(C)c1ccc(cc1)CCC(=O)C(=O)[O-]

InChI:

InChI=1/C11H12O4/c1-15-9-5-2-8(3-6-9)4-7-10(12)11(13)14/h2-3,5-6H,4,7H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5287 kcal/mol

Physical Properties
Molecular Weight: 207.205 g/mol	logS: -1.93985	SlogP: -0.05323	Reactive groups: 0

Topological Properties
Globularity: 0.0743968	Sterimol/B1: 2.46971	Sterimol/B2: 3.41693	Sterimol/B3: 3.73583
Sterimol/B4: 4.57491	Sterimol/L: 15.0776

Surface and Volume Properties
Accessible surface: 422.7	Positive charged surface: 244.55	Negative charged surface: 178.15	Volume: 195.375
Hydrophobic surface: 280.117	Hydrophilic surface: 142.583

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03297872
PUBCHEM-ZINC05526953