MMsINC Database Search


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

MMsINC code: MMs02991048

Type: Ionized
Formula: C₁₃H₁₃O₄-

SMILES:

O(C(=O)C1(CC1c1ccccc1)C(=O)[O-])CC

InChI:

InChI=1/C13H14O4/c1-2-17-12(16)13(11(14)15)8-10(13)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,14,15)/p-1/t10-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0744 kcal/mol

Physical Properties
Molecular Weight: 233.243 g/mol	logS: -2.26779	SlogP: 0.4733	Reactive groups: 0

Topological Properties
Globularity: 0.066922	Sterimol/B1: 3.61863	Sterimol/B2: 3.83511	Sterimol/B3: 3.8572
Sterimol/B4: 4.04359	Sterimol/L: 15.0513

Surface and Volume Properties
Accessible surface: 462.223	Positive charged surface: 257.024	Negative charged surface: 205.199	Volume: 223.625
Hydrophobic surface: 327.772	Hydrophilic surface: 134.451

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02991047
PUBCHEM-ZINC03080831