MMsINC Database Search


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MMsINC code: MMs02851618

Type: Ionized
Formula: C₇H₁₁O₆-

SMILES:

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

InChI:

InChI=1/C7H12O6/c1-4(8)3-13-7(12)5(9)2-6(10)11/h4-5,8-9H,2-3H2,1H3,(H,10,11)/p-1/t4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.921921 kcal/mol

Physical Properties
Molecular Weight: 191.159 g/mol	logS: -0.05905	SlogP: -2.5887	Reactive groups: 0

Topological Properties
Globularity: 0.151959	Sterimol/B1: 2.52951	Sterimol/B2: 3.76459	Sterimol/B3: 3.98618
Sterimol/B4: 4.69417	Sterimol/L: 9.989

Surface and Volume Properties
Accessible surface: 347.718	Positive charged surface: 204.895	Negative charged surface: 142.823	Volume: 160.375
Hydrophobic surface: 157.274	Hydrophilic surface: 190.444

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

MMs02851617
PUBCHEM-ZINC02015215