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MMsINC code: MMs03733307

Type: Ionized
Formula: C₁₃H₁₄O₄-2

SMILES:

O=C([O-])C(CC(Cc1ccccc1)C)C(=O)[O-]

InChI:

InChI=1/C13H16O4/c1-9(7-10-5-3-2-4-6-10)8-11(12(14)15)13(16)17/h2-6,9,11H,7-8H2,1H3,(H,14,15)(H,16,17)/p-2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3512 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -3.23463	SlogP: -0.62873	Reactive groups: 0

Topological Properties
Globularity: 0.11038	Sterimol/B1: 2.50696	Sterimol/B2: 2.70032	Sterimol/B3: 4.64598
Sterimol/B4: 5.46434	Sterimol/L: 14.275

Surface and Volume Properties
Accessible surface: 453.09	Positive charged surface: 217.262	Negative charged surface: 235.827	Volume: 226.875
Hydrophobic surface: 283.299	Hydrophilic surface: 169.791

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

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Parent related molecule:

MMs03733306
PUBCHEM-ZINC06443135