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MMsINC code: MMs01780817

Type: Neutral
Formula: C₁₄H₁₆O₅

SMILES:

Oc1ccc(cc1)C=C(C(OCC)=O)C(OCC)=O

InChI:

InChI=1/C14H16O5/c1-3-18-13(16)12(14(17)19-4-2)9-10-5-7-11(15)8-6-10/h5-9,15H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5574 kcal/mol

Physical Properties
Molecular Weight: 264.277 g/mol	logS: -2.98266	SlogP: 1.9018	Reactive groups: 0

Topological Properties
Globularity: 0.0500445	Sterimol/B1: 2.92441	Sterimol/B2: 3.15238	Sterimol/B3: 3.80667
Sterimol/B4: 6.62167	Sterimol/L: 15.2224

Surface and Volume Properties
Accessible surface: 507.955	Positive charged surface: 342.168	Negative charged surface: 165.787	Volume: 253.5
Hydrophobic surface: 358.106	Hydrophilic surface: 149.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.