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MMsINC code: MMs02403074

Type: Tautomer
Formula: C₁₁H₁₈O₄

SMILES:

OC(=O)CCCCCCC(=O)\C=C(\O)/C

InChI:

InChI=1/C11H18O4/c1-9(12)8-10(13)6-4-2-3-5-7-11(14)15/h8,12H,2-7H2,1H3,(H,14,15)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6059 kcal/mol

Physical Properties
Molecular Weight: 214.261 g/mol	logS: -1.30281	SlogP: 2.4425	Reactive groups: 1

Topological Properties
Globularity: 0.0193569	Sterimol/B1: 1.969	Sterimol/B2: 2.35285	Sterimol/B3: 2.61994
Sterimol/B4: 4.71759	Sterimol/L: 17.6887

Surface and Volume Properties
Accessible surface: 472.301	Positive charged surface: 321.255	Negative charged surface: 151.045	Volume: 215.75
Hydrophobic surface: 305.955	Hydrophilic surface: 166.346

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