MMsINC Database Search


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MMsINC code: MMs02790046

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O(C(=O)C)c1cc(ccc1OC(=O)C)CC=C

InChI:

InChI=1/C13H14O4/c1-4-5-11-6-7-12(16-9(2)14)13(8-11)17-10(3)15/h4,6-8H,1,5H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.427 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -3.56353	SlogP: 2.26567	Reactive groups: 0

Topological Properties
Globularity: 0.108733	Sterimol/B1: 2.26686	Sterimol/B2: 3.05841	Sterimol/B3: 4.09894
Sterimol/B4: 7.62524	Sterimol/L: 13.0147

Surface and Volume Properties
Accessible surface: 483.752	Positive charged surface: 279.733	Negative charged surface: 204.02	Volume: 230.75
Hydrophobic surface: 359.409	Hydrophilic surface: 124.343

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.