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ALFAAESAR-ZINC04428785

MMsINC code: MMs00024814

Type: Ionized
Formula: C₈H₁₁O₂-

SMILES:

O=C([O-])CC=1CCCCC=1

InChI:

InChI=1/C8H12O2/c9-8(10)6-7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4271 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 139.174 g/mol	logS: -1.81418	SlogP: 0.6268	Reactive groups: 0

Topological Properties
Globularity: 0.157682	Sterimol/B1: 2.8011	Sterimol/B2: 3.50714	Sterimol/B3: 3.58699
Sterimol/B4: 3.919	Sterimol/L: 9.92987

Surface and Volume Properties
Accessible surface: 329.397	Positive charged surface: 210.935	Negative charged surface: 118.463	Volume: 141.75
Hydrophobic surface: 228.802	Hydrophilic surface: 100.595

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

MMs00024813
ALFAAESAR-ZINC04428785