MMsINC Database Search


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MMsINC code: MMs00011206

Type: Neutral
Formula: C₁₆H₂₂O₄

SMILES:

O(C(=O)c1ccccc1C(OCCCC)=O)CCCC

InChI:

InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9882 kcal/mol

Physical Properties
Molecular Weight: 278.348 g/mol	logS: -4.23674	SlogP: 3.6004	Reactive groups: 0

Topological Properties
Globularity: 0.0284598	Sterimol/B1: 2.36219	Sterimol/B2: 2.52061	Sterimol/B3: 4.14638
Sterimol/B4: 9.12337	Sterimol/L: 17.5494

Surface and Volume Properties
Accessible surface: 586.582	Positive charged surface: 420.34	Negative charged surface: 166.242	Volume: 284.5
Hydrophobic surface: 489.931	Hydrophilic surface: 96.651

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.