MMsINC Database Search


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MMsINC code: MMs02603030

Type: Neutral
Formula: C₂₅H₂₂O₃

SMILES:

O1c2c(cc(C)c(c2)C)C(=O)C(OCc2ccccc2)=C1c1ccc(cc1)C

InChI:

InChI=1/C25H22O3/c1-16-9-11-20(12-10-16)24-25(27-15-19-7-5-4-6-8-19)23(26)21-13-17(2)18(3)14-22(21)28-24/h4-14H,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.178 kcal/mol

Physical Properties
Molecular Weight: 370.448 g/mol	logS: -7.82456	SlogP: 6.03896	Reactive groups: 1

Topological Properties
Globularity: 0.032008	Sterimol/B1: 2.37005	Sterimol/B2: 3.19441	Sterimol/B3: 3.21981
Sterimol/B4: 10.6396	Sterimol/L: 16.6253

Surface and Volume Properties
Accessible surface: 645.249	Positive charged surface: 381.318	Negative charged surface: 263.931	Volume: 373.25
Hydrophobic surface: 606.346	Hydrophilic surface: 38.903

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.