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MMsINC code: MMs02326328

Type: Neutral
Formula: C₁₄H₁₈O₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)CCC(OCC)=O

InChI:

InChI=1/C14H18O5/c1-4-19-14(16)8-6-11(15)10-5-7-12(17-2)13(9-10)18-3/h5,7,9H,4,6,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6557 kcal/mol

Physical Properties
Molecular Weight: 266.293 g/mol	logS: -2.28977	SlogP: 2.2298	Reactive groups: 1

Topological Properties
Globularity: 0.0132012	Sterimol/B1: 2.37556	Sterimol/B2: 2.37721	Sterimol/B3: 4.6708
Sterimol/B4: 4.88703	Sterimol/L: 17.5123

Surface and Volume Properties
Accessible surface: 537.566	Positive charged surface: 404.685	Negative charged surface: 132.881	Volume: 258.375
Hydrophobic surface: 422.943	Hydrophilic surface: 114.623

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

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: no related molecules available.