MMsINC Database Search


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MMsINC code: MMs00760868

Type: Neutral
Formula: C₂₂H₂₀O₃

SMILES:

O(CC(OCc1ccccc1)=O)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C22H20O3/c1-17-7-9-19(10-8-17)20-11-13-21(14-12-20)24-16-22(23)25-15-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0607 kcal/mol

Physical Properties
Molecular Weight: 332.399 g/mol	logS: -6.51163	SlogP: 5.05062	Reactive groups: 1

Topological Properties
Globularity: 0.018517	Sterimol/B1: 3.03736	Sterimol/B2: 3.61524	Sterimol/B3: 3.62052
Sterimol/B4: 5.99214	Sterimol/L: 21.6963

Surface and Volume Properties
Accessible surface: 649.128	Positive charged surface: 352.171	Negative charged surface: 286.336	Volume: 338.75
Hydrophobic surface: 593.293	Hydrophilic surface: 55.835

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.