MMsINC Database Search


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MMsINC code: MMs02185619

Type: Neutral
Formula: C₁₆H₁₈O₃

SMILES:

O(C(=O)CCC(=O)\C=C\C=C\c1ccccc1)CC

InChI:

InChI=1/C16H18O3/c1-2-19-16(18)13-12-15(17)11-7-6-10-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3/b10-6+,11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5781 kcal/mol

Physical Properties
Molecular Weight: 258.317 g/mol	logS: -3.82755	SlogP: 3.1684	Reactive groups: 1

Topological Properties
Globularity: 0.00567198	Sterimol/B1: 2.37525	Sterimol/B2: 2.37689	Sterimol/B3: 3.51412
Sterimol/B4: 4.374	Sterimol/L: 20.7939

Surface and Volume Properties
Accessible surface: 556.043	Positive charged surface: 329.922	Negative charged surface: 226.121	Volume: 270
Hydrophobic surface: 463.426	Hydrophilic surface: 92.617

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.