MMsINC Database Search


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MMsINC code: MMs02225936

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O(C(=O)C#Cc1ccc(cc1)C#CC(OCC)=O)CC

InChI:

InChI=1/C16H14O4/c1-3-19-15(17)11-9-13-5-7-14(8-6-13)10-12-16(18)20-4-2/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5511 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -4.65924	SlogP: 1.51582	Reactive groups: 0

Topological Properties
Globularity: 0.00521919	Sterimol/B1: 2.37614	Sterimol/B2: 2.37619	Sterimol/B3: 3.00447
Sterimol/B4: 4.84226	Sterimol/L: 22.0016

Surface and Volume Properties
Accessible surface: 590.713	Positive charged surface: 326.074	Negative charged surface: 264.639	Volume: 271.25
Hydrophobic surface: 441.797	Hydrophilic surface: 148.916

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.