MMsINC Database Search


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MMsINC code: MMs00870151

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)=97.8232 kcal/mol

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

Topological Properties
Globularity: 0.206039	Sterimol/B1: 2.43631	Sterimol/B2: 3.37784	Sterimol/B3: 5.80299
Sterimol/B4: 9.66177	Sterimol/L: 13.7529

Surface and Volume Properties
Accessible surface: 584.738	Positive charged surface: 343.889	Negative charged surface: 240.849	Volume: 351.375
Hydrophobic surface: 524.961	Hydrophilic surface: 59.777

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.