MMsINC Database Search


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MMsINC code: MMs03399936

Type: Neutral
Formula: C₁₉H₃₄O₄

SMILES:

O1C(CCCCC)C1\C=C\C(O)CCCCCCCC(OC)=O

InChI:

InChI=1/C19H34O4/c1-3-4-8-12-17-18(23-17)15-14-16(20)11-9-6-5-7-10-13-19(21)22-2/h14-18,20H,3-13H2,1-2H3/b15-14+/t16-,17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1779 kcal/mol

Physical Properties
Molecular Weight: 326.477 g/mol	logS: -4.701	SlogP: 4.1549	Reactive groups: 1

Topological Properties
Globularity: 0.023523	Sterimol/B1: 2.32884	Sterimol/B2: 2.76111	Sterimol/B3: 3.39533
Sterimol/B4: 10.9255	Sterimol/L: 20.8643

Surface and Volume Properties
Accessible surface: 719.172	Positive charged surface: 559.948	Negative charged surface: 159.224	Volume: 361.875
Hydrophobic surface: 578.924	Hydrophilic surface: 140.248

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.