MMsINC Database Search


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MMsINC code: MMs02564154

Type: Neutral
Formula: C₂₃H₂₂O₃

SMILES:

O1c2c(C3=C(CCCC3)C1=O)ccc(OCc1ccc(cc1)C=C)c2C

InChI:

InChI=1/C23H22O3/c1-3-16-8-10-17(11-9-16)14-25-21-13-12-19-18-6-4-5-7-20(18)23(24)26-22(19)15(21)2/h3,8-13H,1,4-7,14H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4965 kcal/mol

Physical Properties
Molecular Weight: 346.426 g/mol	logS: -7.12219	SlogP: 5.73002	Reactive groups: 0

Topological Properties
Globularity: 0.0343871	Sterimol/B1: 2.33922	Sterimol/B2: 3.62449	Sterimol/B3: 3.69597
Sterimol/B4: 6.55978	Sterimol/L: 20.5

Surface and Volume Properties
Accessible surface: 625.606	Positive charged surface: 384.821	Negative charged surface: 240.784	Volume: 344.5
Hydrophobic surface: 529.855	Hydrophilic surface: 95.751

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.