MMsINC Database Search


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MMsINC code: MMs00264009

Type: Ionized
Formula: C₁₃H₁₄O₅-2

SMILES:

O(C)c1cc(C(=O)[O-])c(CCCC)c(c1)C(=O)[O-]

InChI:

InChI=1/C13H16O5/c1-3-4-5-9-10(12(14)15)6-8(18-2)7-11(9)13(16)17/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6211 kcal/mol

Physical Properties
Molecular Weight: 250.25 g/mol	logS: -3.91454	SlogP: -0.23523	Reactive groups: 0

Topological Properties
Globularity: 0.0713104	Sterimol/B1: 2.16479	Sterimol/B2: 4.15664	Sterimol/B3: 4.50386
Sterimol/B4: 5.9476	Sterimol/L: 14.71

Surface and Volume Properties
Accessible surface: 459.349	Positive charged surface: 269.322	Negative charged surface: 190.027	Volume: 233.5
Hydrophobic surface: 283.616	Hydrophilic surface: 175.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs00264008
ASINEX-ZINC02124520