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MMsINC code: MMs02369141

Type: Ionized
Formula: C₁₂H₁₂O₄-2

SMILES:

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

InChI:

InChI=1/C12H14O4/c1-2-9(8-6-4-3-5-7-8)10(11(13)14)12(15)16/h3-7,9-10H,2H2,1H3,(H,13,14)(H,15,16)/p-2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0701 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -2.71941	SlogP: -0.7038	Reactive groups: 0

Topological Properties
Globularity: 0.281598	Sterimol/B1: 2.40448	Sterimol/B2: 3.35235	Sterimol/B3: 4.1693
Sterimol/B4: 7.94109	Sterimol/L: 11.5621

Surface and Volume Properties
Accessible surface: 414.112	Positive charged surface: 198.692	Negative charged surface: 215.421	Volume: 207.75
Hydrophobic surface: 246.727	Hydrophilic surface: 167.385

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:

MMs02369140
NCID-ZINC01764734