MMsINC Database Search


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MMsINC code: MMs00366767

Type: Ionized
Formula: C₁₂H₁₃O₄-

SMILES:

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

InChI:

InChI=1/C12H14O4/c1-8(9-5-3-2-4-6-9)10(12(15)16)7-11(13)14/h2-6,8,10H,7H2,1H3,(H,13,14)(H,15,16)/p-1/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.292 kcal/mol

Physical Properties
Molecular Weight: 221.232 g/mol	logS: -1.82566	SlogP: 0.6309	Reactive groups: 0

Topological Properties
Globularity: 0.212747	Sterimol/B1: 2.14531	Sterimol/B2: 3.2038	Sterimol/B3: 4.15511
Sterimol/B4: 6.59032	Sterimol/L: 11.6894

Surface and Volume Properties
Accessible surface: 420.946	Positive charged surface: 218.393	Negative charged surface: 202.553	Volume: 211.75
Hydrophobic surface: 248.203	Hydrophilic surface: 172.743

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00366766
ASINEX-ZINC04728585