MMsINC Database Search


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MMsINC code: MMs02320530

Type: Neutral
Formula: C₂₂H₁₈O₃

SMILES:

O(C(=O)c1cc(ccc1)C)CC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H18O3/c1-16-6-5-9-20(14-16)22(24)25-15-21(23)19-12-10-18(11-13-19)17-7-3-2-4-8-17/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.517 kcal/mol

Physical Properties
Molecular Weight: 330.383 g/mol	logS: -6.76616	SlogP: 4.70172	Reactive groups: 0

Topological Properties
Globularity: 0.00229278	Sterimol/B1: 2.37918	Sterimol/B2: 2.51242	Sterimol/B3: 2.74762
Sterimol/B4: 5.80493	Sterimol/L: 21.4614

Surface and Volume Properties
Accessible surface: 613.358	Positive charged surface: 315.069	Negative charged surface: 287.09	Volume: 329.25
Hydrophobic surface: 539.575	Hydrophilic surface: 73.783

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.