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MMsINC code: MMs03506879

Type: Ionized
Formula: C₁₂H₁₂O₄-2

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2821 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -1.77266	SlogP: -0.7038	Reactive groups: 0

Topological Properties
Globularity: 0.261594	Sterimol/B1: 3.56506	Sterimol/B2: 3.90043	Sterimol/B3: 4.30095
Sterimol/B4: 6.1907	Sterimol/L: 11.1701

Surface and Volume Properties
Accessible surface: 409.882	Positive charged surface: 196.859	Negative charged surface: 213.022	Volume: 207.375
Hydrophobic surface: 238.53	Hydrophilic surface: 171.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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

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Parent related molecule:

MMs03506878
PUBCHEM-ZINC06036919