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MMsINC code: MMs01733807

Type: Ionized
Formula: C₁₃H₁₄O₅-2

SMILES:

O(C(C)C)c1ccc(cc1)C(CC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C13H16O5/c1-8(2)18-10-5-3-9(4-6-10)11(13(16)17)7-12(14)15/h3-6,8,11H,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)=61.7865 kcal/mol

Physical Properties
Molecular Weight: 250.25 g/mol	logS: -2.39377	SlogP: -0.5527	Reactive groups: 0

Topological Properties
Globularity: 0.0955417	Sterimol/B1: 2.98546	Sterimol/B2: 3.52694	Sterimol/B3: 4.3533
Sterimol/B4: 5.43664	Sterimol/L: 14.5155

Surface and Volume Properties
Accessible surface: 474.072	Positive charged surface: 248.087	Negative charged surface: 225.985	Volume: 235.125
Hydrophobic surface: 268.12	Hydrophilic surface: 205.952

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01733806
IBS-ZINC00255482