MMsINC Database Search


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MMsINC code: MMs02261920

Type: Neutral
Formula: C₂₂H₁₈O₃

SMILES:

O1c2c(ccc(OC)c2)C(=O)C(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H18O3/c1-24-17-12-13-18-19(14-17)25-22(16-10-6-3-7-11-16)20(21(18)23)15-8-4-2-5-9-15/h2-14,20,22H,1H3/t20-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.036 kcal/mol

Physical Properties
Molecular Weight: 330.383 g/mol	logS: -5.41122	SlogP: 4.8909	Reactive groups: 0

Topological Properties
Globularity: 0.167103	Sterimol/B1: 3.07008	Sterimol/B2: 4.02105	Sterimol/B3: 6.01306
Sterimol/B4: 6.37458	Sterimol/L: 15.4492

Surface and Volume Properties
Accessible surface: 563.025	Positive charged surface: 344.179	Negative charged surface: 218.846	Volume: 323.25
Hydrophobic surface: 512.407	Hydrophilic surface: 50.618

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.