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NCID-ZINC05023906

MMsINC code: MMs02429434

Type: Ionized
Formula: C₂₀H₃₁O₄-

SMILES:

O=C1CC(\C=C/C(O)CCCCC)C(=C1)CCCCCCC(=O)[O-]

InChI:

InChI=1/C20H32O4/c1-2-3-6-10-18(21)13-12-17-15-19(22)14-16(17)9-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/p-1/b13-12-/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4057 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 335.464 g/mol	logS: -4.68347	SlogP: 3.0897	Reactive groups: 1

Topological Properties
Globularity: 0.122397	Sterimol/B1: 2.79359	Sterimol/B2: 2.88958	Sterimol/B3: 5.11249
Sterimol/B4: 9.50169	Sterimol/L: 15.8408

Surface and Volume Properties
Accessible surface: 649.382	Positive charged surface: 431.699	Negative charged surface: 217.683	Volume: 357.25
Hydrophobic surface: 426.588	Hydrophilic surface: 222.794

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:

MMs02429433
NCID-ZINC05023906