MMsINC Database Search


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MMsINC code: MMs02550581

Type: Ionized
Formula: C₁₃H₁₅O₄-

SMILES:

O(C(C)C)c1cc(ccc1)C(=O)CCC(=O)[O-]

InChI:

InChI=1/C13H16O4/c1-9(2)17-11-5-3-4-10(8-11)12(14)6-7-13(15)16/h3-5,8-9H,6-7H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0625 kcal/mol

Physical Properties
Molecular Weight: 235.259 g/mol	logS: -2.41472	SlogP: 1.1866	Reactive groups: 0

Topological Properties
Globularity: 0.0356666	Sterimol/B1: 2.30938	Sterimol/B2: 2.40058	Sterimol/B3: 4.06558
Sterimol/B4: 6.0441	Sterimol/L: 16.1667

Surface and Volume Properties
Accessible surface: 478.286	Positive charged surface: 281.863	Negative charged surface: 196.423	Volume: 232.75
Hydrophobic surface: 308.413	Hydrophilic surface: 169.873

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

search links for this molecule:

Parent related molecule:

MMs02550580
OAKWOOD-ZINC04267187