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PUBCHEM-ZINC05550756

MMsINC code: MMs03304569

Type: Ionized
Formula: C₂₂H₃₇O₅-

SMILES:

OC1CC(O)C(\C=C\C(O)CCCCC)C1C\C=C\CCCCCC(=O)[O-]

InChI:

InChI=1/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/p-1/b9-6+,15-14+/t17-,18+,19+,20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.188 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.533 g/mol	logS: -4.32723	SlogP: 2.4884	Reactive groups: 0

Topological Properties
Globularity: 0.0465498	Sterimol/B1: 3.1915	Sterimol/B2: 3.97381	Sterimol/B3: 4.34446
Sterimol/B4: 9.07009	Sterimol/L: 23.5302

Surface and Volume Properties
Accessible surface: 779.101	Positive charged surface: 571.939	Negative charged surface: 207.162	Volume: 410.25
Hydrophobic surface: 531.146	Hydrophilic surface: 247.955

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03304568
PUBCHEM-ZINC05550756