MMsINC Database Search


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MMsINC code: MMs02379756

Type: Neutral
Formula: C₁₄H₁₄O₅

SMILES:

O1CC1COC(=O)c1ccccc1C(OCC=C)=O

InChI:

InChI=1/C14H14O5/c1-2-7-17-13(15)11-5-3-4-6-12(11)14(16)19-9-10-8-18-10/h2-6,10H,1,7-9H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7757 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -2.93605	SlogP: 1.585	Reactive groups: 1

Topological Properties
Globularity: 0.0322247	Sterimol/B1: 2.31505	Sterimol/B2: 3.02874	Sterimol/B3: 3.48948
Sterimol/B4: 8.41825	Sterimol/L: 16.0959

Surface and Volume Properties
Accessible surface: 519.457	Positive charged surface: 295.244	Negative charged surface: 224.213	Volume: 247.5
Hydrophobic surface: 375.173	Hydrophilic surface: 144.284

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.