MMsINC Database Search


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MMsINC code: MMs00291592

Type: Ionized
Formula: C₁₂H₁₂O₅-2

SMILES:

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

InChI:

InChI=1/C12H14O5/c1-17-10-4-2-8(3-5-10)6-9(12(15)16)7-11(13)14/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16)/p-2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2808 kcal/mol

Physical Properties
Molecular Weight: 236.223 g/mol	logS: -1.62127	SlogP: -1.25623	Reactive groups: 0

Topological Properties
Globularity: 0.119008	Sterimol/B1: 3.68959	Sterimol/B2: 3.79674	Sterimol/B3: 4.3414
Sterimol/B4: 4.59086	Sterimol/L: 13.5278

Surface and Volume Properties
Accessible surface: 441.026	Positive charged surface: 239.705	Negative charged surface: 201.321	Volume: 216.75
Hydrophobic surface: 263.534	Hydrophilic surface: 177.492

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

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:

MMs00291591
ASINEX-ZINC03881495