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PUBCHEM-ZINC05606218

MMsINC code: MMs03322911

Type: Neutral
Formula: C₆H₁₂O₃

SMILES:

O(CCCCC(O)=O)C

InChI:

InChI=1/C6H12O3/c1-9-5-3-2-4-6(7)8/h2-5H2,1H3,(H,7,8)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.18217 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 132.159 g/mol	logS: -0.01448	SlogP: 0.8877	Reactive groups: 0

Topological Properties
Globularity: 0.0449824	Sterimol/B1: 2.37476	Sterimol/B2: 2.37573	Sterimol/B3: 2.80475
Sterimol/B4: 3.22542	Sterimol/L: 12.9555

Surface and Volume Properties
Accessible surface: 340.81	Positive charged surface: 267.419	Negative charged surface: 73.3909	Volume: 134.75
Hydrophobic surface: 232.538	Hydrophilic surface: 108.272

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03322912
PUBCHEM-ZINC05606218