MMsINC Database Search


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MMsINC code: MMs03268728

Type: Neutral
Formula: C₂₂H₂₀O₄

SMILES:

O(C(=O)C)C1CCc2c(ccc3c2ccc2c3cccc2)C1OC(=O)C

InChI:

InChI=1/C22H20O4/c1-13(23)25-21-12-11-19-18-8-7-15-5-3-4-6-16(15)17(18)9-10-20(19)22(21)26-14(2)24/h3-10,21-22H,11-12H2,1-2H3/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0866 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -6.3309	SlogP: 4.57057	Reactive groups: 0

Topological Properties
Globularity: 0.0270313	Sterimol/B1: 2.99402	Sterimol/B2: 3.2482	Sterimol/B3: 3.43789
Sterimol/B4: 7.77761	Sterimol/L: 17.474

Surface and Volume Properties
Accessible surface: 599.318	Positive charged surface: 325.748	Negative charged surface: 250.307	Volume: 335.375
Hydrophobic surface: 530.492	Hydrophilic surface: 68.826

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.