MMsINC Database Search


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MMsINC code: MMs02375429

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)CCOCC

InChI:

InChI=1/C18H18O4/c1-2-21-12-13-22-18(20)16-11-7-6-10-15(16)17(19)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6879 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.30927	SlogP: 3.1109	Reactive groups: 0

Topological Properties
Globularity: 0.0823705	Sterimol/B1: 3.723	Sterimol/B2: 4.61551	Sterimol/B3: 5.0161
Sterimol/B4: 6.18634	Sterimol/L: 15.5626

Surface and Volume Properties
Accessible surface: 576.336	Positive charged surface: 368.804	Negative charged surface: 207.532	Volume: 296.25
Hydrophobic surface: 500.058	Hydrophilic surface: 76.278

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.