MMsINC Database Search


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MMsINC code: MMs00826348

Type: Neutral
Formula: C₂₂H₁₈O₄

SMILES:

O(C(=O)c1ccc(cc1)COc1ccc(cc1)C(=O)C)c1ccccc1

InChI:

InChI=1/C22H18O4/c1-16(23)18-11-13-20(14-12-18)25-15-17-7-9-19(10-8-17)22(24)26-21-5-3-2-4-6-21/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.533 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -5.62949	SlogP: 4.9538	Reactive groups: 0

Topological Properties
Globularity: 0.0219312	Sterimol/B1: 2.94482	Sterimol/B2: 3.0693	Sterimol/B3: 4.21285
Sterimol/B4: 4.67625	Sterimol/L: 22.4789

Surface and Volume Properties
Accessible surface: 637.565	Positive charged surface: 346.65	Negative charged surface: 290.915	Volume: 338.125
Hydrophobic surface: 555.641	Hydrophilic surface: 81.924

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.