MMsINC Database Search


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MMsINC code: MMs02240006

Type: Neutral
Formula: C₂₀H₁₄O₄

SMILES:

O(C(=O)c1ccccc1)CC#CC#CCOC(=O)c1ccccc1

InChI:

InChI=1/C20H14O4/c21-19(17-11-5-3-6-12-17)23-15-9-1-2-10-16-24-20(22)18-13-7-4-8-14-18/h3-8,11-14H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5298 kcal/mol

Physical Properties
Molecular Weight: 318.328 g/mol	logS: -5.79916	SlogP: 2.70722	Reactive groups: 0

Topological Properties
Globularity: 0.0020544	Sterimol/B1: 2.37331	Sterimol/B2: 2.37686	Sterimol/B3: 3.10523
Sterimol/B4: 5.59592	Sterimol/L: 22.5351

Surface and Volume Properties
Accessible surface: 650.06	Positive charged surface: 315.36	Negative charged surface: 280.864	Volume: 315
Hydrophobic surface: 511.746	Hydrophilic surface: 138.314

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.