MMsINC Database Search


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MMsINC code: MMs02454074

Type: Neutral
Formula: C₇H₁₃NO₇

SMILES:

O1C(CO)C(O)C([N+](=O)[O-])C(O)C1OC

InChI:

InChI=1/C7H13NO7/c1-14-7-6(11)4(8(12)13)5(10)3(2-9)15-7/h3-7,9-11H,2H2,1H3/t3-,4+,5+,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3043 kcal/mol

Physical Properties
Molecular Weight: 223.181 g/mol	logS: -0.05848	SlogP: -2.2829	Reactive groups: 1

Topological Properties
Globularity: 0.166992	Sterimol/B1: 2.92532	Sterimol/B2: 3.21162	Sterimol/B3: 4.902
Sterimol/B4: 5.92006	Sterimol/L: 9.87548

Surface and Volume Properties
Accessible surface: 394.453	Positive charged surface: 267.341	Negative charged surface: 127.112	Volume: 179.25
Hydrophobic surface: 187.064	Hydrophilic surface: 207.389

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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

MMs02454075
NCID-ZINC05351729