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MMsINC code: MMs03079751

Type: Neutral
Formula: C₂₀H₃₆O₅

SMILES:

OC1CC(=O)C(CCCCCCC(O)=O)C1CCC(O)CCCCC

InChI:

InChI=1/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h15-17,19,21,23H,2-14H2,1H3,(H,24,25)/t15-,16-,17+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7971 kcal/mol

Physical Properties
Molecular Weight: 356.503 g/mol	logS: -3.68552	SlogP: 3.6991	Reactive groups: 0

Topological Properties
Globularity: 0.0332425	Sterimol/B1: 3.42849	Sterimol/B2: 3.47833	Sterimol/B3: 3.93394
Sterimol/B4: 9.13263	Sterimol/L: 21.6212

Surface and Volume Properties
Accessible surface: 711.425	Positive charged surface: 541.893	Negative charged surface: 169.532	Volume: 373.125
Hydrophobic surface: 485.59	Hydrophilic surface: 225.835

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03079752
PUBCHEM-ZINC03870601