MMsINC Database Search


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MMsINC code: MMs00740015

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

O(CCCCOc1cc(OC)ccc1)c1ccccc1OC

InChI:

InChI=1/C18H22O4/c1-19-15-8-7-9-16(14-15)21-12-5-6-13-22-18-11-4-3-10-17(18)20-2/h3-4,7-11,14H,5-6,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6714 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -3.78428	SlogP: 3.9418	Reactive groups: 0

Topological Properties
Globularity: 0.0071875	Sterimol/B1: 2.37501	Sterimol/B2: 2.38569	Sterimol/B3: 4.33591
Sterimol/B4: 5.64275	Sterimol/L: 20.5296

Surface and Volume Properties
Accessible surface: 618.562	Positive charged surface: 448.436	Negative charged surface: 170.126	Volume: 309.375
Hydrophobic surface: 586.51	Hydrophilic surface: 32.052

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.