MMsINC Database Search


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MMsINC code: MMs02324890

Type: Neutral
Formula: C₁₆H₂₂O₄

SMILES:

O(C(=O)c1cc(ccc1)C(OCCCC)=O)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7236 kcal/mol

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

Topological Properties
Globularity: 0.00920053	Sterimol/B1: 2.37516	Sterimol/B2: 2.37684	Sterimol/B3: 3.89891
Sterimol/B4: 4.44527	Sterimol/L: 21.9589

Surface and Volume Properties
Accessible surface: 596.25	Positive charged surface: 417.025	Negative charged surface: 179.225	Volume: 288.375
Hydrophobic surface: 474.522	Hydrophilic surface: 121.728

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.