MMsINC Database Search


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MMsINC code: MMs02454077

Type: Ionized
Formula: C₇H₁₂NO₇-

SMILES:

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

InChI:

InChI=1/C7H12NO7/c1-14-7-6(11)4(8(12)13)5(10)3(2-9)15-7/h3-7,9-10H,2H2,1H3/q-1/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)=54.1034 kcal/mol

Physical Properties
Molecular Weight: 222.173 g/mol	logS: -0.13	SlogP: -1.8447	Reactive groups: 1

Topological Properties
Globularity: 0.19691	Sterimol/B1: 2.89288	Sterimol/B2: 3.47932	Sterimol/B3: 3.54583
Sterimol/B4: 6.12903	Sterimol/L: 10.22

Surface and Volume Properties
Accessible surface: 376.56	Positive charged surface: 220.912	Negative charged surface: 155.649	Volume: 176.5
Hydrophobic surface: 193.702	Hydrophilic surface: 182.858

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02454076
NCID-ZINC05351732