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PUBCHEM-ZINC06381086

MMsINC code: MMs03695309

Type: Ionized
Formula: C₆H₁₁O₃-

SMILES:

OC(CCC)(C(=O)[O-])C

InChI:

InChI=1/C6H12O3/c1-3-4-6(2,9)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2902 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 131.151 g/mol	logS: -1.0157	SlogP: -0.7126	Reactive groups: 0

Topological Properties
Globularity: 0.206938	Sterimol/B1: 3.31117	Sterimol/B2: 3.46388	Sterimol/B3: 3.47365
Sterimol/B4: 3.7437	Sterimol/L: 9.67118

Surface and Volume Properties
Accessible surface: 310.855	Positive charged surface: 190.289	Negative charged surface: 120.566	Volume: 129.875
Hydrophobic surface: 167.035	Hydrophilic surface: 143.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs03695308
PUBCHEM-ZINC06381086