MMsINC Database Search


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MMsINC code: MMs02129452

Type: Neutral
Formula: C₂₂H₁₆O₄

SMILES:

O1c2c(ccc(O)c2)C(=O)C(=C1c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C22H16O4/c1-25-17-10-7-14(8-11-17)20-21(24)18-12-9-16(23)13-19(18)26-22(20)15-5-3-2-4-6-15/h2-13,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.154 kcal/mol

Physical Properties
Molecular Weight: 344.366 g/mol	logS: -6.01441	SlogP: 4.5444	Reactive groups: 1

Topological Properties
Globularity: 0.0763988	Sterimol/B1: 2.38647	Sterimol/B2: 2.93746	Sterimol/B3: 4.49029
Sterimol/B4: 7.79524	Sterimol/L: 16.8334

Surface and Volume Properties
Accessible surface: 575.411	Positive charged surface: 368.376	Negative charged surface: 207.035	Volume: 326.125
Hydrophobic surface: 481.312	Hydrophilic surface: 94.099

Pharmacophoric Properties
Hydrogen bond donors: 1	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.