MMsINC Database Search


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MMsINC code: MMs03384407

Type: Ionized
Formula: C₆H₉O₇-

SMILES:

O1C(C(O)C(=O)[O-])C(O)C(O)C1O

InChI:

InChI=1/C6H10O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4+,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2774 kcal/mol

Physical Properties
Molecular Weight: 193.131 g/mol	logS: 0.79112	SlogP: -4.4638	Reactive groups: 0

Topological Properties
Globularity: 0.244721	Sterimol/B1: 2.36911	Sterimol/B2: 3.16528	Sterimol/B3: 4.15496
Sterimol/B4: 4.33442	Sterimol/L: 10.3406

Surface and Volume Properties
Accessible surface: 332.69	Positive charged surface: 190.968	Negative charged surface: 141.722	Volume: 146.375
Hydrophobic surface: 88.3483	Hydrophilic surface: 244.3417

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 0
Chiral centers: 5

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:

MMs03384406
PUBCHEM-ZINC05783662