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MMsINC code: MMs02403075

Type: Tautomer
Formula: C₁₁H₁₈O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3032 kcal/mol

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

Topological Properties
Globularity: 0.0501509	Sterimol/B1: 2.23632	Sterimol/B2: 2.88794	Sterimol/B3: 3.08096
Sterimol/B4: 6.77752	Sterimol/L: 15.5264

Surface and Volume Properties
Accessible surface: 468.428	Positive charged surface: 312.153	Negative charged surface: 156.275	Volume: 215
Hydrophobic surface: 303.745	Hydrophilic surface: 164.683

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