MMsINC Database Search


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MMsINC code: MMs00722757

Type: Ionized
Formula: C₁₃H₁₅O₄-

SMILES:

O(C(=O)c1ccccc1C(=O)[O-])CCCCC

InChI:

InChI=1/C13H16O4/c1-2-3-6-9-17-13(16)11-8-5-4-7-10(11)12(14)15/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9463 kcal/mol

Physical Properties
Molecular Weight: 235.259 g/mol	logS: -3.55588	SlogP: 1.3971	Reactive groups: 0

Topological Properties
Globularity: 0.0554573	Sterimol/B1: 2.87779	Sterimol/B2: 4.31924	Sterimol/B3: 4.35146
Sterimol/B4: 5.01907	Sterimol/L: 15.56

Surface and Volume Properties
Accessible surface: 484.669	Positive charged surface: 289.358	Negative charged surface: 195.311	Volume: 228.625
Hydrophobic surface: 353.41	Hydrophilic surface: 131.259

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00722756
CHEMBRIDGE-ZINC02835855