MMsINC Database Search


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MMsINC code: MMs00870149

Type: Neutral
Formula: C₂₄H₂₂O₂

SMILES:

O1c2c(cccc2)C(C(C(O)CC)=C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H22O2/c1-2-20(25)23-22(17-11-5-3-6-12-17)19-15-9-10-16-21(19)26-24(23)18-13-7-4-8-14-18/h3-16,20,22,25H,2H2,1H3/t20-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2139 kcal/mol

Physical Properties
Molecular Weight: 342.438 g/mol	logS: -6.2571	SlogP: 5.3931	Reactive groups: 0

Topological Properties
Globularity: 0.349939	Sterimol/B1: 2.45511	Sterimol/B2: 2.54311	Sterimol/B3: 7.27073
Sterimol/B4: 8.90574	Sterimol/L: 13.4057

Surface and Volume Properties
Accessible surface: 588.854	Positive charged surface: 344.419	Negative charged surface: 244.435	Volume: 352
Hydrophobic surface: 544.474	Hydrophilic surface: 44.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.