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ALFAAESAR-ZINC01563484

MMsINC code: MMs00021303

Type: Neutral
Formula: C₇H₁₂O₂

SMILES:

OC(=O)CCCCC=C

InChI:

InChI=1/C7H12O2/c1-2-3-4-5-6-7(8)9/h2H,1,3-6H2,(H,8,9)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.760565 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 128.171 g/mol	logS: -1.50379	SlogP: 1.8174	Reactive groups: 0

Topological Properties
Globularity: 0.0604014	Sterimol/B1: 2.20848	Sterimol/B2: 3.00443	Sterimol/B3: 3.01414
Sterimol/B4: 3.3857	Sterimol/L: 12.8839

Surface and Volume Properties
Accessible surface: 346.311	Positive charged surface: 226.814	Negative charged surface: 119.497	Volume: 139.75
Hydrophobic surface: 193.856	Hydrophilic surface: 152.455

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs00021304
ALFAAESAR-ZINC01563484