MMsINC Database Search


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MMsINC code: MMs00291825

Type: Neutral
Formula: C₂₂H₂₂O₄

SMILES:

O(C)c1ccc(cc1)C=1CC(C(C(OCC)=O)C(=O)C=1)c1ccccc1

InChI:

InChI=1/C22H22O4/c1-3-26-22(24)21-19(16-7-5-4-6-8-16)13-17(14-20(21)23)15-9-11-18(25-2)12-10-15/h4-12,14,19,21H,3,13H2,1-2H3/t19-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2947 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -4.79558	SlogP: 4.0145	Reactive groups: 1

Topological Properties
Globularity: 0.0983837	Sterimol/B1: 2.83711	Sterimol/B2: 2.96453	Sterimol/B3: 5.78257
Sterimol/B4: 7.44933	Sterimol/L: 17.2666

Surface and Volume Properties
Accessible surface: 607.784	Positive charged surface: 389.852	Negative charged surface: 217.932	Volume: 345.375
Hydrophobic surface: 512.951	Hydrophilic surface: 94.833

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.