MMsINC Database Search


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MMsINC code: MMs03079192

Type: Ionized
Formula: C₆H₁₁O₄-

SMILES:

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

InChI:

InChI=1/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3986 kcal/mol

Physical Properties
Molecular Weight: 147.15 g/mol	logS: -0.04706	SlogP: -1.8843	Reactive groups: 0

Topological Properties
Globularity: 0.414231	Sterimol/B1: 2.11714	Sterimol/B2: 3.13772	Sterimol/B3: 3.71301
Sterimol/B4: 5.05861	Sterimol/L: 9.42395

Surface and Volume Properties
Accessible surface: 308.211	Positive charged surface: 185.997	Negative charged surface: 122.214	Volume: 137.125
Hydrophobic surface: 135.041	Hydrophilic surface: 173.17

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

MMs03079191
PUBCHEM-ZINC03870050