MMsINC Database Search


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MMsINC code: MMs02306478

Type: Ionized
Formula: C₁₂H₁₆O₄-2

SMILES:

O=C([O-])C(CCC(CC=C)C(=O)[O-])CC=C

InChI:

InChI=1/C12H18O4/c1-3-5-9(11(13)14)7-8-10(6-4-2)12(15)16/h3-4,9-10H,1-2,5-8H2,(H,13,14)(H,15,16)/p-2/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0466 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -2.02972	SlogP: -0.349	Reactive groups: 0

Topological Properties
Globularity: 0.101103	Sterimol/B1: 2.20215	Sterimol/B2: 4.08076	Sterimol/B3: 4.5695
Sterimol/B4: 5.7603	Sterimol/L: 14.8139

Surface and Volume Properties
Accessible surface: 465.366	Positive charged surface: 235.328	Negative charged surface: 230.038	Volume: 223.25
Hydrophobic surface: 230.634	Hydrophilic surface: 234.732

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02306477
NCID-ZINC01670446