MMsINC Database Search


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MMsINC code: MMs02183452

Type: Neutral
Formula: C₂₂H₁₈O₄

SMILES:

O(C(=O)C#Cc1ccccc1)CCCCOC(=O)C#Cc1ccccc1

InChI:

InChI=1/C22H18O4/c23-21(15-13-19-9-3-1-4-10-19)25-17-7-8-18-26-22(24)16-14-20-11-5-2-6-12-20/h1-6,9-12H,7-8,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1208 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -6.2027	SlogP: 2.95642	Reactive groups: 0

Topological Properties
Globularity: 0.00283925	Sterimol/B1: 2.37516	Sterimol/B2: 2.37581	Sterimol/B3: 3.64005
Sterimol/B4: 4.92266	Sterimol/L: 26.0983

Surface and Volume Properties
Accessible surface: 719.339	Positive charged surface: 372.16	Negative charged surface: 347.179	Volume: 352.875
Hydrophobic surface: 619.741	Hydrophilic surface: 99.598

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.