MMsINC Database Search


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MMsINC code: MMs03772512

Type: Neutral
Formula: C₁₃H₁₄O₅

SMILES:

O(C)c1cc(ccc1O)\C=C/C(OCC(=O)C)=O

InChI:

InChI=1/C13H14O5/c1-9(14)8-18-13(16)6-4-10-3-5-11(15)12(7-10)17-2/h3-7,15H,8H2,1-2H3/b6-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.189 kcal/mol

Physical Properties
Molecular Weight: 250.25 g/mol	logS: -2.29957	SlogP: 1.5462	Reactive groups: 1

Topological Properties
Globularity: 0.105436	Sterimol/B1: 2.58672	Sterimol/B2: 4.32405	Sterimol/B3: 4.45409
Sterimol/B4: 5.51429	Sterimol/L: 13.8426

Surface and Volume Properties
Accessible surface: 477.954	Positive charged surface: 309.857	Negative charged surface: 168.097	Volume: 236.25
Hydrophobic surface: 355.82	Hydrophilic surface: 122.134

Pharmacophoric Properties
Hydrogen bond donors: 1	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.