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MMsINC code: MMs02238793

Type: Ionized
Formula: C₁₃H₁₄O₄-2

SMILES:

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

InChI:

InChI=1/C13H16O4/c1-8(10-6-4-3-5-7-10)9(2)11(12(14)15)13(16)17/h3-9,11H,1-2H3,(H,14,15)(H,16,17)/p-2/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.064 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -3.23463	SlogP: -0.4578	Reactive groups: 0

Topological Properties
Globularity: 0.218359	Sterimol/B1: 2.16489	Sterimol/B2: 3.421	Sterimol/B3: 4.05717
Sterimol/B4: 6.06344	Sterimol/L: 13.2048

Surface and Volume Properties
Accessible surface: 426.998	Positive charged surface: 209.675	Negative charged surface: 217.322	Volume: 225.5
Hydrophobic surface: 251.872	Hydrophilic surface: 175.126

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

search links for this molecule:

Parent related molecule:

MMs02238792
NCID-ZINC01581421