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MMsINC code: MMs03133260

Type: Neutral
Formula: C₁₄H₁₄O₅

SMILES:

O1c2c(ccc(OC(=O)C)c2)C(=O)C(C(=O)C)C1C

InChI:

InChI=1/C14H14O5/c1-7(15)13-8(2)18-12-6-10(19-9(3)16)4-5-11(12)14(13)17/h4-6,8,13H,1-3H3/t8-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.894 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -2.66493	SlogP: 1.7807	Reactive groups: 0

Topological Properties
Globularity: 0.105372	Sterimol/B1: 2.52022	Sterimol/B2: 3.35853	Sterimol/B3: 3.75596
Sterimol/B4: 6.17101	Sterimol/L: 13.872

Surface and Volume Properties
Accessible surface: 482.167	Positive charged surface: 281.868	Negative charged surface: 200.299	Volume: 240.375
Hydrophobic surface: 358.089	Hydrophilic surface: 124.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03133261
PUBCHEM-ZINC04552188