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ALFAAESAR-ZINC04353766

MMsINC code: MMs00024772

Type: Tautomer
Formula: C₉H₁₆O₂

SMILES:

O=C(CC(=O)C)CCCCC

InChI:

InChI=1/C9H16O2/c1-3-4-5-6-9(11)7-8(2)10/h3-7H2,1-2H3

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2364 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 156.225 g/mol	logS: -1.89731	SlogP: 2.1149	Reactive groups: 1

Topological Properties
Globularity: 0.0325826	Sterimol/B1: 2.37492	Sterimol/B2: 2.3758	Sterimol/B3: 2.47365
Sterimol/B4: 3.62008	Sterimol/L: 14.4691

Surface and Volume Properties
Accessible surface: 394.258	Positive charged surface: 283.859	Negative charged surface: 110.399	Volume: 173.625
Hydrophobic surface: 310.652	Hydrophilic surface: 83.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00024771
ALFAAESAR-ZINC04353766