MMsINC Database Search


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MMsINC code: MMs00745456

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O(CCCCOc1ccc(OCC)cc1)c1ccccc1C

InChI:

InChI=1/C19H24O3/c1-3-20-17-10-12-18(13-11-17)21-14-6-7-15-22-19-9-5-4-8-16(19)2/h4-5,8-13H,3,6-7,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4901 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -4.22158	SlogP: 4.63172	Reactive groups: 0

Topological Properties
Globularity: 0.00769793	Sterimol/B1: 2.37894	Sterimol/B2: 2.50199	Sterimol/B3: 3.3732
Sterimol/B4: 6.12274	Sterimol/L: 21.3817

Surface and Volume Properties
Accessible surface: 633.457	Positive charged surface: 426.23	Negative charged surface: 207.227	Volume: 317.625
Hydrophobic surface: 595.551	Hydrophilic surface: 37.906

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.