MMsINC Database Search


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MMsINC code: MMs00376414

Type: Neutral
Formula: C₂₂H₁₈O₄

SMILES:

O(C(=O)Cc1ccccc1)c1cc(OC(=O)Cc2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.019 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -5.73594	SlogP: 3.98274	Reactive groups: 0

Topological Properties
Globularity: 0.0545085	Sterimol/B1: 2.6628	Sterimol/B2: 3.29546	Sterimol/B3: 4.89222
Sterimol/B4: 7.98044	Sterimol/L: 18.7176

Surface and Volume Properties
Accessible surface: 647.831	Positive charged surface: 376.561	Negative charged surface: 271.27	Volume: 339.125
Hydrophobic surface: 592.199	Hydrophilic surface: 55.632

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.