MMsINC Database Search


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MMsINC code: MMs03169715

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

O(C(=O)C(C(OCC)=O)=C\C=C/c1ccccc1)CC

InChI:

InChI=1/C16H18O4/c1-3-19-15(17)14(16(18)20-4-2)12-8-11-13-9-6-5-7-10-13/h5-12H,3-4H2,1-2H3/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9304 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -4.47733	SlogP: 2.7524	Reactive groups: 0

Topological Properties
Globularity: 0.0276775	Sterimol/B1: 2.58305	Sterimol/B2: 2.69995	Sterimol/B3: 2.98848
Sterimol/B4: 7.19573	Sterimol/L: 15.2728

Surface and Volume Properties
Accessible surface: 534.799	Positive charged surface: 345.895	Negative charged surface: 188.904	Volume: 275
Hydrophobic surface: 432.832	Hydrophilic surface: 101.967

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.