MMsINC Database Search


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MMsINC code: MMs03399201

Type: Neutral
Formula: C₁₉H₃₀O₄

SMILES:

O(CCOCC(OC)=O)c1ccc(cc1)C(CCCCC)(C)C

InChI:

InChI=1/C19H30O4/c1-5-6-7-12-19(2,3)16-8-10-17(11-9-16)23-14-13-22-15-18(20)21-4/h8-11H,5-7,12-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9121 kcal/mol

Physical Properties
Molecular Weight: 322.445 g/mol	logS: -6.06653	SlogP: 4.1129	Reactive groups: 1

Topological Properties
Globularity: 0.0513651	Sterimol/B1: 2.12148	Sterimol/B2: 3.4277	Sterimol/B3: 4.75353
Sterimol/B4: 6.56085	Sterimol/L: 22.3985

Surface and Volume Properties
Accessible surface: 666.603	Positive charged surface: 500.969	Negative charged surface: 165.634	Volume: 344.25
Hydrophobic surface: 550.736	Hydrophilic surface: 115.867

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.