MMsINC Database Search


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MMsINC code: MMs03304687

Type: Neutral
Formula: C₁₉H₃₄O₄

SMILES:

O1C(CCCCC)C1C(O)\C=C\CCCCCCCC(OC)=O

InChI:

InChI=1/C19H34O4/c1-3-4-10-14-17-19(23-17)16(20)13-11-8-6-5-7-9-12-15-18(21)22-2/h11,13,16-17,19-20H,3-10,12,14-15H2,1-2H3/b13-11+/t16-,17+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1141 kcal/mol

Physical Properties
Molecular Weight: 326.477 g/mol	logS: -5.00805	SlogP: 4.1549	Reactive groups: 1

Topological Properties
Globularity: 0.0216782	Sterimol/B1: 2.35234	Sterimol/B2: 2.79212	Sterimol/B3: 5.29194
Sterimol/B4: 5.32111	Sterimol/L: 26.4097

Surface and Volume Properties
Accessible surface: 722.079	Positive charged surface: 560.728	Negative charged surface: 161.351	Volume: 359
Hydrophobic surface: 577.183	Hydrophilic surface: 144.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.