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MMsINC code: MMs02255348

Type: Ionized
Formula: C₁₂H₁₂O₄-2

SMILES:

O=C([O-])C(CCCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C12H14O4/c13-11(14)10(12(15)16)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,14)(H,15,16)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8084 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -2.71941	SlogP: -0.87473	Reactive groups: 0

Topological Properties
Globularity: 0.0928462	Sterimol/B1: 3.36281	Sterimol/B2: 3.73139	Sterimol/B3: 3.90376
Sterimol/B4: 3.99181	Sterimol/L: 14.1584

Surface and Volume Properties
Accessible surface: 438.409	Positive charged surface: 209.118	Negative charged surface: 229.291	Volume: 209.25
Hydrophobic surface: 276.845	Hydrophilic surface: 161.564

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 0

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:

MMs02255347
NCID-ZINC01602506