MMsINC Database Search


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MMsINC code: MMs00632512

Type: Neutral
Formula: C₂₃H₂₀O₃

SMILES:

O(C(C(=O)c1ccc(cc1)C)c1ccccc1)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C23H20O3/c1-16-8-12-18(13-9-16)21(24)22(19-6-4-3-5-7-19)26-23(25)20-14-10-17(2)11-15-20/h3-15,22H,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.959 kcal/mol

Physical Properties
Molecular Weight: 344.41 g/mol	logS: -6.5816	SlogP: 5.17994	Reactive groups: 0

Topological Properties
Globularity: 0.0877458	Sterimol/B1: 2.37798	Sterimol/B2: 3.52863	Sterimol/B3: 4.41057
Sterimol/B4: 8.49712	Sterimol/L: 18.3069

Surface and Volume Properties
Accessible surface: 634.372	Positive charged surface: 342.498	Negative charged surface: 291.874	Volume: 347.625
Hydrophobic surface: 576.966	Hydrophilic surface: 57.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.