MMsINC Database Search


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MMsINC code: MMs02326881

Type: Neutral
Formula: C₁₆H₂₀O₄

SMILES:

O(C(=O)C(=Cc1ccccc1)C(OCCC)=O)CCC

InChI:

InChI=1/C16H20O4/c1-3-10-19-15(17)14(16(18)20-11-4-2)12-13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2872 kcal/mol

Physical Properties
Molecular Weight: 276.332 g/mol	logS: -3.74815	SlogP: 2.9764	Reactive groups: 0

Topological Properties
Globularity: 0.0480067	Sterimol/B1: 3.07829	Sterimol/B2: 3.14878	Sterimol/B3: 3.15316
Sterimol/B4: 8.31878	Sterimol/L: 15.8126

Surface and Volume Properties
Accessible surface: 553.291	Positive charged surface: 379.826	Negative charged surface: 173.465	Volume: 282.625
Hydrophobic surface: 450.828	Hydrophilic surface: 102.463

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.