MMsINC Database Search


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MMsINC code: MMs02479507

Type: Neutral
Formula: C₂₁H₃₄O₅

SMILES:

O1C(CCCCCCCCCCCCCC(=O)C)C(C(O)=O)C(=C)C1=O

InChI:

InChI=1/C21H34O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h18-19H,2-15H2,1H3,(H,23,24)/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8067 kcal/mol

Physical Properties
Molecular Weight: 366.498 g/mol	logS: -5.86861	SlogP: 4.8291	Reactive groups: 1

Topological Properties
Globularity: 0.0158551	Sterimol/B1: 2.78087	Sterimol/B2: 3.52526	Sterimol/B3: 3.88574
Sterimol/B4: 4.8214	Sterimol/L: 26.3367

Surface and Volume Properties
Accessible surface: 761.009	Positive charged surface: 545.966	Negative charged surface: 215.043	Volume: 382
Hydrophobic surface: 542.761	Hydrophilic surface: 218.248

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02479508
NCID-ZINC05601920