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ENAMINE-ZINC04218505

MMsINC code: MMs01535459

Type: Tautomer
Formula: C₆H₁₁O₃-

SMILES:

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

InChI:

InChI=1/C6H12O3/c1-5(7)3-2-4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1/t5-/m1/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.78391 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 131.151 g/mol	logS: -0.25696	SlogP: -0.7126	Reactive groups: 0

Topological Properties
Globularity: 0.0995042	Sterimol/B1: 2.49778	Sterimol/B2: 2.7381	Sterimol/B3: 2.82813
Sterimol/B4: 3.76346	Sterimol/L: 11.5589

Surface and Volume Properties
Accessible surface: 325.508	Positive charged surface: 206.081	Negative charged surface: 119.427	Volume: 130.375
Hydrophobic surface: 165.223	Hydrophilic surface: 160.285

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:

MMs01535458
ENAMINE-ZINC04218505