MMsINC Database Search


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MMsINC code: MMs03115881

Type: Ionized
Formula: C₁₂H₁₀O₄-2

SMILES:

O=C([O-])C1(CCC1c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C12H12O4/c13-10(14)12(11(15)16)7-6-9(12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(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)=37.0325 kcal/mol

Physical Properties
Molecular Weight: 218.208 g/mol	logS: -2.30392	SlogP: -0.9498	Reactive groups: 0

Topological Properties
Globularity: 0.135782	Sterimol/B1: 3.25491	Sterimol/B2: 3.89011	Sterimol/B3: 4.15669
Sterimol/B4: 4.27727	Sterimol/L: 11.4932

Surface and Volume Properties
Accessible surface: 397.001	Positive charged surface: 109.015	Negative charged surface: 192.244	Volume: 200.625
Hydrophobic surface: 261.888	Hydrophilic surface: 135.113

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03115880
PUBCHEM-ZINC04350192