MMsINC Database Search


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MMsINC code: MMs03404808

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)=85.0212 kcal/mol

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

Topological Properties
Globularity: 0.225151	Sterimol/B1: 3.35282	Sterimol/B2: 3.37037	Sterimol/B3: 3.52265
Sterimol/B4: 5.04402	Sterimol/L: 9.87581

Surface and Volume Properties
Accessible surface: 347.534	Positive charged surface: 265.405	Negative charged surface: 82.1282	Volume: 150.5
Hydrophobic surface: 120.677	Hydrophilic surface: 226.857

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.