MMsINC Database Search


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MMsINC code: MMs02472815

Type: Neutral
Formula: C₇H₁₅NO₅

SMILES:

O1C(CO)C(O)C(O)C(N)C1OC

InChI:

InChI=1/C7H15NO5/c1-12-7-4(8)6(11)5(10)3(2-9)13-7/h3-7,9-11H,2,8H2,1H3/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)=78.1444 kcal/mol

Physical Properties
Molecular Weight: 193.199 g/mol	logS: 1.01087	SlogP: -2.6009	Reactive groups: 0

Topological Properties
Globularity: 0.308967	Sterimol/B1: 2.2199	Sterimol/B2: 2.87881	Sterimol/B3: 3.94671
Sterimol/B4: 6.69961	Sterimol/L: 9.40333

Surface and Volume Properties
Accessible surface: 372.781	Positive charged surface: 319.197	Negative charged surface: 53.5846	Volume: 172.75
Hydrophobic surface: 188.02	Hydrophilic surface: 184.761

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02472816
NCID-ZINC05542848