MMsINC Database Search


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MMsINC code: MMs02271980

Type: Neutral
Formula: C₁₅H₁₄O₅

SMILES:

O(C(=O)c1ccccc1)C\C=C\C(=O)\C=C\C(OC)=O

InChI:

InChI=1/C15H14O5/c1-19-14(17)10-9-13(16)8-5-11-20-15(18)12-6-3-2-4-7-12/h2-10H,11H2,1H3/b8-5+,10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9063 kcal/mol

Physical Properties
Molecular Weight: 274.272 g/mol	logS: -3.51777	SlogP: 1.6979	Reactive groups: 1

Topological Properties
Globularity: 0.0196713	Sterimol/B1: 2.55761	Sterimol/B2: 3.90175	Sterimol/B3: 3.92904
Sterimol/B4: 4.60248	Sterimol/L: 20.1159

Surface and Volume Properties
Accessible surface: 560.638	Positive charged surface: 326.084	Negative charged surface: 234.554	Volume: 260.75
Hydrophobic surface: 417.459	Hydrophilic surface: 143.179

Pharmacophoric Properties
Hydrogen bond donors: 0	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.