MMsINC Database Search


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MMsINC code: MMs02879925

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O(CCCCCCOc1ccccc1C=O)c1ccccc1C=O

InChI:

InChI=1/C20H22O4/c21-15-17-9-3-5-11-19(17)23-13-7-1-2-8-14-24-20-12-6-4-10-18(20)16-22/h3-6,9-12,15-16H,1-2,7-8,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.388 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -4.09928	SlogP: 4.3298	Reactive groups: 1

Topological Properties
Globularity: 0.00679906	Sterimol/B1: 2.37422	Sterimol/B2: 2.37895	Sterimol/B3: 3.7772
Sterimol/B4: 5.86919	Sterimol/L: 20.9907

Surface and Volume Properties
Accessible surface: 647.101	Positive charged surface: 423.75	Negative charged surface: 223.351	Volume: 332.375
Hydrophobic surface: 520.985	Hydrophilic surface: 126.116

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.