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NCID-ZINC01613266

MMsINC code: MMs02263437

Type: Neutral
Formula: C₆H₈O

SMILES:

O=C(CCC)C#C

InChI:

InChI=1/C6H8O/c1-3-5-6(7)4-2/h2H,3,5H2,1H3

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.45283 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 96.129 g/mol	logS: -1.56489	SlogP: 0.988808	Reactive groups: 0

Topological Properties
Globularity: 0.0611511	Sterimol/B1: 2.11398	Sterimol/B2: 2.37485	Sterimol/B3: 2.37536
Sterimol/B4: 3.9924	Sterimol/L: 10.9619

Surface and Volume Properties
Accessible surface: 290.18	Positive charged surface: 155.6	Negative charged surface: 134.58	Volume: 111.25
Hydrophobic surface: 229.358	Hydrophilic surface: 60.822

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.