MMsINC Database Search


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MMsINC code: MMs02408013

Type: Neutral
Formula: C₁₆H₂₀O₄

SMILES:

O(C(=O)c1ccccc1C(OC\C=C/C)=O)CCCC

InChI:

InChI=1/C16H20O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h3,5,7-10H,4,6,11-12H2,1-2H3/b5-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6527 kcal/mol

Physical Properties
Molecular Weight: 276.332 g/mol	logS: -4.01917	SlogP: 3.3764	Reactive groups: 0

Topological Properties
Globularity: 0.0422645	Sterimol/B1: 2.47678	Sterimol/B2: 3.44865	Sterimol/B3: 4.21448
Sterimol/B4: 8.76039	Sterimol/L: 16.5869

Surface and Volume Properties
Accessible surface: 576.073	Positive charged surface: 380.615	Negative charged surface: 195.459	Volume: 281.125
Hydrophobic surface: 463.402	Hydrophilic surface: 112.671

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.