MMsINC Database Search


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MMsINC code: MMs01411285

Type: Neutral
Formula: C₂₂H₁₆O₄

SMILES:

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

InChI:

InChI=1/C22H16O4/c23-14-16-6-8-20(9-7-16)22(25)26-15-21(24)19-12-10-18(11-13-19)17-4-2-1-3-5-17/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.307 kcal/mol

Physical Properties
Molecular Weight: 344.366 g/mol	logS: -6.29835	SlogP: 4.2058	Reactive groups: 1

Topological Properties
Globularity: 0.00118115	Sterimol/B1: 2.37412	Sterimol/B2: 2.37601	Sterimol/B3: 3.66938
Sterimol/B4: 4.53417	Sterimol/L: 22.0037

Surface and Volume Properties
Accessible surface: 620.557	Positive charged surface: 308.311	Negative charged surface: 301.174	Volume: 335.375
Hydrophobic surface: 486.816	Hydrophilic surface: 133.741

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.