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PUBCHEM-ZINC05560812

MMsINC code: MMs03307136

Type: Neutral
Formula: C₂₂H₃₆O₅

SMILES:

OC1CC(=O)C(CCCC\C=C\C(O)=O)C1\C=C\C(O)CC(CCC)CC

InChI:

InChI=1/C22H36O5/c1-3-9-16(4-2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h8,11-13,16-19,21,23,25H,3-7,9-10,14-15H2,1-2H3,(H,26,27)/b11-8+,13-12+/t16-,17-,18-,19-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5366 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.525 g/mol	logS: -4.60067	SlogP: 3.8872	Reactive groups: 0

Topological Properties
Globularity: 0.0337167	Sterimol/B1: 3.02335	Sterimol/B2: 3.85318	Sterimol/B3: 5.00795
Sterimol/B4: 7.48629	Sterimol/L: 22.8277

Surface and Volume Properties
Accessible surface: 744.168	Positive charged surface: 515.496	Negative charged surface: 228.672	Volume: 397.75
Hydrophobic surface: 462.505	Hydrophilic surface: 281.663

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

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

MMs03307137
PUBCHEM-ZINC05560812