MMsINC Database Search


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MMsINC code: MMs02403077

Type: Ionized
Formula: C₁₁H₁₇O₄-

SMILES:

O=C(\C=C(\O)/CCCCCCC(=O)[O-])C

InChI:

InChI=1/C11H18O4/c1-9(12)8-10(13)6-4-2-3-5-7-11(14)15/h8,13H,2-7H2,1H3,(H,14,15)/p-1/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0604 kcal/mol

Physical Properties
Molecular Weight: 213.253 g/mol	logS: -1.56326	SlogP: 1.1078	Reactive groups: 1

Topological Properties
Globularity: 0.0487435	Sterimol/B1: 2.17406	Sterimol/B2: 2.88268	Sterimol/B3: 2.97064
Sterimol/B4: 5.94512	Sterimol/L: 16.0448

Surface and Volume Properties
Accessible surface: 462.472	Positive charged surface: 283.218	Negative charged surface: 179.255	Volume: 214.5
Hydrophobic surface: 293.948	Hydrophilic surface: 168.524

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

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:

MMs02403071
NCID-ZINC04772337