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MMsINC code: MMs00433614

Type: Neutral
Formula: C₁₄H₁₈O₅

SMILES:

O(C(C)C)c1ccc(cc1)CC(CC(O)=O)C(O)=O

InChI:

InChI=1/C14H18O5/c1-9(2)19-12-5-3-10(4-6-12)7-11(14(17)18)8-13(15)16/h3-6,9,11H,7-8H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0049 kcal/mol

Physical Properties
Molecular Weight: 266.293 g/mol	logS: -1.75479	SlogP: 2.19177	Reactive groups: 0

Topological Properties
Globularity: 0.0917889	Sterimol/B1: 3.10907	Sterimol/B2: 4.18822	Sterimol/B3: 4.26089
Sterimol/B4: 4.96105	Sterimol/L: 14.9392

Surface and Volume Properties
Accessible surface: 500.45	Positive charged surface: 318.426	Negative charged surface: 182.024	Volume: 255
Hydrophobic surface: 285.213	Hydrophilic surface: 215.237

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

MMs00433615
ASINEX-ZINC05005103