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PUBCHEM-ZINC06592196

MMsINC code: MMs03810993

Type: Ionized
Formula: C₂₀H₃₁O₄-

SMILES:

O=C1CC=C(\C=C/C(O)CCCCC)C1CCCCCCC(=O)[O-]

InChI:

InChI=1/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/p-1/b14-12-/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1293 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 335.464 g/mol	logS: -4.68987	SlogP: 3.0897	Reactive groups: 0

Topological Properties
Globularity: 0.0589187	Sterimol/B1: 2.24305	Sterimol/B2: 3.88146	Sterimol/B3: 5.09918
Sterimol/B4: 8.38044	Sterimol/L: 21.7918

Surface and Volume Properties
Accessible surface: 704.052	Positive charged surface: 499.091	Negative charged surface: 204.961	Volume: 360
Hydrophobic surface: 489.405	Hydrophilic surface: 214.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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: 1

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Parent related molecule:

MMs03810992
PUBCHEM-ZINC06592196