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MMsINC code: MMs00433398

Type: Ionized
Formula: C₁₃H₁₄O₄-2

SMILES:

O=C([O-])C(Cc1cc(cc(c1)C)C)CC(=O)[O-]

InChI:

InChI=1/C13H16O4/c1-8-3-9(2)5-10(4-8)6-11(13(16)17)7-12(14)15/h3-5,11H,6-7H2,1-2H3,(H,14,15)(H,16,17)/p-2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8177 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -2.51873	SlogP: -0.64799	Reactive groups: 0

Topological Properties
Globularity: 0.174344	Sterimol/B1: 2.20532	Sterimol/B2: 3.75606	Sterimol/B3: 4.12389
Sterimol/B4: 7.17018	Sterimol/L: 11.598

Surface and Volume Properties
Accessible surface: 453.837	Positive charged surface: 230.005	Negative charged surface: 223.831	Volume: 226.5
Hydrophobic surface: 289.732	Hydrophilic surface: 164.105

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:

MMs00433397
ASINEX-ZINC05003903