MMsINC Database Search


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MMsINC code: MMs01229422

Type: Neutral
Formula: C₂₂H₁₈O₄

SMILES:

O(CC(OCC(=O)c1ccc(cc1)-c1ccccc1)=O)c1ccccc1

InChI:

InChI=1/C22H18O4/c23-21(15-26-22(24)16-25-20-9-5-2-6-10-20)19-13-11-18(12-14-19)17-7-3-1-4-8-17/h1-14H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.284 kcal/mol

Physical Properties
Molecular Weight: 346.382 g/mol	logS: -6.36906	SlogP: 4.1585	Reactive groups: 1

Topological Properties
Globularity: 0.0019453	Sterimol/B1: 2.37394	Sterimol/B2: 2.37664	Sterimol/B3: 3.53394
Sterimol/B4: 5.08353	Sterimol/L: 23.0997

Surface and Volume Properties
Accessible surface: 647.086	Positive charged surface: 328.96	Negative charged surface: 307.055	Volume: 336.625
Hydrophobic surface: 560.164	Hydrophilic surface: 86.922

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.