MMsINC Database Search


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MMsINC code: MMs00507213

Type: Neutral
Formula: C₂₂H₂₂O₄

SMILES:

O1C(C(C)(C)C(OC(=O)c2ccccc2)=C(CC)C1=O)c1ccccc1

InChI:

InChI=1/C22H22O4/c1-4-17-19(26-20(23)16-13-9-6-10-14-16)22(2,3)18(25-21(17)24)15-11-7-5-8-12-15/h5-14,18H,4H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.785 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -5.38899	SlogP: 4.9273	Reactive groups: 0

Topological Properties
Globularity: 0.130845	Sterimol/B1: 2.13947	Sterimol/B2: 3.28277	Sterimol/B3: 4.29217
Sterimol/B4: 7.83777	Sterimol/L: 16.2142

Surface and Volume Properties
Accessible surface: 585.041	Positive charged surface: 327.461	Negative charged surface: 257.58	Volume: 344.625
Hydrophobic surface: 485.994	Hydrophilic surface: 99.047

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.