MMsINC Database Search


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MMsINC code: MMs00521959

Type: Neutral
Formula: C₂₂H₂₀O₄

SMILES:

O1C2=C(C(CC1=O)c1ccc(cc1)C(C)(C)C)C(Oc1c2cccc1)=O

InChI:

InChI=1/C22H20O4/c1-22(2,3)14-10-8-13(9-11-14)16-12-18(23)26-20-15-6-4-5-7-17(15)25-21(24)19(16)20/h4-11,16H,12H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.247 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -7.32879	SlogP: 4.3449	Reactive groups: 0

Topological Properties
Globularity: 0.081685	Sterimol/B1: 3.72303	Sterimol/B2: 3.98241	Sterimol/B3: 5.39616
Sterimol/B4: 5.48106	Sterimol/L: 16.5739

Surface and Volume Properties
Accessible surface: 575.035	Positive charged surface: 343.421	Negative charged surface: 231.614	Volume: 330.25
Hydrophobic surface: 426.262	Hydrophilic surface: 148.773

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.