MMsINC Database Search


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MMsINC code: MMs02327329

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)=55.0525 kcal/mol

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

Topological Properties
Globularity: 0.0322288	Sterimol/B1: 2.49087	Sterimol/B2: 2.53472	Sterimol/B3: 4.26435
Sterimol/B4: 8.7586	Sterimol/L: 17.4949

Surface and Volume Properties
Accessible surface: 582.965	Positive charged surface: 391.421	Negative charged surface: 191.544	Volume: 282.5
Hydrophobic surface: 472.225	Hydrophilic surface: 110.74

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.