MMsINC Database Search


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MMsINC code: MMs02261834

Type: Neutral
Formula: C₂₄H₂₄O₃

SMILES:

O1c2c(ccc(OC)c2)C(C(C1(C)C)c1ccc(O)cc1)c1ccccc1

InChI:

InChI=1/C24H24O3/c1-24(2)23(17-9-11-18(25)12-10-17)22(16-7-5-4-6-8-16)20-14-13-19(26-3)15-21(20)27-24/h4-15,22-23,25H,1-3H3/t22-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.555 kcal/mol

Physical Properties
Molecular Weight: 360.453 g/mol	logS: -5.30837	SlogP: 5.4875	Reactive groups: 0

Topological Properties
Globularity: 0.47005	Sterimol/B1: 2.86	Sterimol/B2: 3.15748	Sterimol/B3: 7.73487
Sterimol/B4: 9.28765	Sterimol/L: 13.9303

Surface and Volume Properties
Accessible surface: 588.394	Positive charged surface: 394.854	Negative charged surface: 193.54	Volume: 355.125
Hydrophobic surface: 489.558	Hydrophilic surface: 98.836

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

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Ions/Tautomers related molecules: no related molecules available.