MMsINC Database Search


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MMsINC code: MMs00274089

Type: Ionized
Formula: C₁₄H₁₅O₄-

SMILES:

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

InChI:

InChI=1/C14H16O4/c1-10-2-4-11(5-3-10)13(16)8-6-12(15)7-9-14(17)18/h2-5H,6-9H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2225 kcal/mol

Physical Properties
Molecular Weight: 247.27 g/mol	logS: -2.27903	SlogP: 1.05712	Reactive groups: 1

Topological Properties
Globularity: 0.0126652	Sterimol/B1: 2.39855	Sterimol/B2: 2.52089	Sterimol/B3: 2.99662
Sterimol/B4: 4.84445	Sterimol/L: 17.8728

Surface and Volume Properties
Accessible surface: 502.928	Positive charged surface: 284.804	Negative charged surface: 218.124	Volume: 240.375
Hydrophobic surface: 339.346	Hydrophilic surface: 163.582

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:

MMs00274088
ASINEX-ZINC02508656