MMsINC Database Search


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MMsINC code: MMs00747313

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

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

InChI:

InChI=1/C18H14O4/c19-17(15-9-3-1-4-10-15)21-13-7-8-14-22-18(20)16-11-5-2-6-12-16/h1-6,9-12H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8222 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -4.87092	SlogP: 2.70381	Reactive groups: 0

Topological Properties
Globularity: 0.00282681	Sterimol/B1: 2.37347	Sterimol/B2: 2.37693	Sterimol/B3: 3.268
Sterimol/B4: 5.136	Sterimol/L: 20.251

Surface and Volume Properties
Accessible surface: 596.624	Positive charged surface: 315.185	Negative charged surface: 281.439	Volume: 291.125
Hydrophobic surface: 458.304	Hydrophilic surface: 138.32

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.