MMsINC Database Search


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MMsINC code: MMs03404885

Type: Neutral
Formula: C₆H₁₂NO₅-

SMILES:

O1C(CO)C(O)C(O)C([NH-])C1O

InChI:

InChI=1/C6H12NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-11H,1H2/q-1/t2-,3+,4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4112 kcal/mol

Physical Properties
Molecular Weight: 178.164 g/mol	logS: 1.33166	SlogP: -2.9308	Reactive groups: 0

Topological Properties
Globularity: 0.181237	Sterimol/B1: 3.29374	Sterimol/B2: 3.30836	Sterimol/B3: 4.43077
Sterimol/B4: 4.80772	Sterimol/L: 9.7544

Surface and Volume Properties
Accessible surface: 351.753	Positive charged surface: 259.506	Negative charged surface: 92.2469	Volume: 150.125
Hydrophobic surface: 112.752	Hydrophilic surface: 239.001

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 1	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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Ions/Tautomers related molecules: no related molecules available.