MMsINC Database Search


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MMsINC code: MMs03806952

Type: Neutral
Formula: C₂₂H₁₈O₄

SMILES:

O1C2C(c3cc(O)c(OCc4ccccc4)cc13)COc1c2cccc1

InChI:

InChI=1/C22H18O4/c23-18-10-16-17-13-25-19-9-5-4-8-15(19)22(17)26-20(16)11-21(18)24-12-14-6-2-1-3-7-14/h1-11,17,22-23H,12-13H2/t17-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.971 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -4.91714	SlogP: 4.9428	Reactive groups: 0

Topological Properties
Globularity: 0.0499296	Sterimol/B1: 3.59315	Sterimol/B2: 3.90591	Sterimol/B3: 4.19847
Sterimol/B4: 5.84757	Sterimol/L: 18.9878

Surface and Volume Properties
Accessible surface: 607.131	Positive charged surface: 369.563	Negative charged surface: 237.567	Volume: 329
Hydrophobic surface: 531.753	Hydrophilic surface: 75.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.