MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02370436

Type: Ionized
Formula: C₇H₁₃O₄-

SMILES:

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

InChI:

InChI=1/C7H14O4/c1-4(2)7(11,5(3)8)6(9)10/h4-5,8,11H,1-3H3,(H,9,10)/p-1/t5-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4515 kcal/mol

Physical Properties
Molecular Weight: 161.177 g/mol	logS: -0.49971	SlogP: -1.4958	Reactive groups: 0

Topological Properties
Globularity: 0.263707	Sterimol/B1: 2.27083	Sterimol/B2: 3.23043	Sterimol/B3: 3.65553
Sterimol/B4: 5.96535	Sterimol/L: 9.69415

Surface and Volume Properties
Accessible surface: 330.823	Positive charged surface: 195.536	Negative charged surface: 135.287	Volume: 153.75
Hydrophobic surface: 165.489	Hydrophilic surface: 165.334

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02370435
NCID-ZINC01768114