MMsINC Database Search


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MMsINC code: MMs00007232

Type: Neutral
Formula: C₂₂H₂₀O₃

SMILES:

O(C(C(O)(c1ccccc1)c1ccccc1)c1ccccc1)C(=O)C

InChI:

InChI=1/C22H20O3/c1-17(23)25-21(18-11-5-2-6-12-18)22(24,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21,24H,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.941 kcal/mol

Physical Properties
Molecular Weight: 332.399 g/mol	logS: -5.10723	SlogP: 4.6339	Reactive groups: 0

Topological Properties
Globularity: 0.254424	Sterimol/B1: 2.14152	Sterimol/B2: 3.70746	Sterimol/B3: 4.09847
Sterimol/B4: 10.3089	Sterimol/L: 13.8099

Surface and Volume Properties
Accessible surface: 569.568	Positive charged surface: 318.054	Negative charged surface: 251.514	Volume: 334.375
Hydrophobic surface: 522.636	Hydrophilic surface: 46.932

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.