MMsINC Database Search


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MMsINC code: MMs00260550

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O(C(=O)c1ccc(OCCCCCC)cc1)c1ccccc1

InChI:

InChI=1/C19H22O3/c1-2-3-4-8-15-21-17-13-11-16(12-14-17)19(20)22-18-9-6-5-7-10-18/h5-7,9-14H,2-4,8,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4781 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.62396	SlogP: 4.8649	Reactive groups: 0

Topological Properties
Globularity: 0.0214941	Sterimol/B1: 2.70161	Sterimol/B2: 3.45045	Sterimol/B3: 3.46011
Sterimol/B4: 5.6809	Sterimol/L: 21.8278

Surface and Volume Properties
Accessible surface: 613.163	Positive charged surface: 399.584	Negative charged surface: 213.578	Volume: 313.25
Hydrophobic surface: 554.286	Hydrophilic surface: 58.877

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.