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MMsINC code: MMs01733806

Type: Neutral
Formula: C₁₃H₁₆O₅

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)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0721 kcal/mol

Physical Properties
Molecular Weight: 252.266 g/mol	logS: -1.87287	SlogP: 2.1167	Reactive groups: 0

Topological Properties
Globularity: 0.0956631	Sterimol/B1: 2.95252	Sterimol/B2: 3.05569	Sterimol/B3: 4.19829
Sterimol/B4: 4.48363	Sterimol/L: 14.7441

Surface and Volume Properties
Accessible surface: 479.279	Positive charged surface: 309.508	Negative charged surface: 169.771	Volume: 237
Hydrophobic surface: 270.002	Hydrophilic surface: 209.277

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01733807
IBS-ZINC00255482