MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

PUBCHEM-ZINC05978040

MMsINC code: MMs03473398

Type: Ionized
Formula: C₂₀H₃₁O₄-

SMILES:

O1C(C(O)\C=C\C\C=C/CCCC(=O)[O-])C1C\C=C\CCCCC

InChI:

InChI=1/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9+,14-11+/t17-,18+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1365 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 335.464 g/mol	logS: -5.13162	SlogP: 3.064	Reactive groups: 1

Topological Properties
Globularity: 0.0246295	Sterimol/B1: 2.42012	Sterimol/B2: 3.60542	Sterimol/B3: 4.20793
Sterimol/B4: 5.89768	Sterimol/L: 25.3519

Surface and Volume Properties
Accessible surface: 732.973	Positive charged surface: 512.406	Negative charged surface: 220.567	Volume: 366.125
Hydrophobic surface: 507.214	Hydrophilic surface: 225.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03473397
PUBCHEM-ZINC05978040