MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00364047

Type: Ionized
Formula: C₁₃H₁₄O₄-2

SMILES:

O=C([O-])C(C(C)c1ccccc1)C(C(=O)[O-])C

InChI:

InChI=1/C13H16O4/c1-8(10-6-4-3-5-7-10)11(13(16)17)9(2)12(14)15/h3-9,11H,1-2H3,(H,14,15)(H,16,17)/p-2/t8-,9+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4953 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -2.28788	SlogP: -0.4578	Reactive groups: 0

Topological Properties
Globularity: 0.208485	Sterimol/B1: 2.25971	Sterimol/B2: 2.43034	Sterimol/B3: 5.43279
Sterimol/B4: 5.96452	Sterimol/L: 12.7268

Surface and Volume Properties
Accessible surface: 429.629	Positive charged surface: 207.329	Negative charged surface: 222.299	Volume: 226.375
Hydrophobic surface: 261.424	Hydrophilic surface: 168.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 3

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:

MMs00364046
ASINEX-ZINC04714440