MMsINC Database Search


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MMsINC code: MMs02472819

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)=70.7717 kcal/mol

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

Topological Properties
Globularity: 0.200788	Sterimol/B1: 1.97785	Sterimol/B2: 2.47868	Sterimol/B3: 3.5224
Sterimol/B4: 7.42857	Sterimol/L: 10.2852

Surface and Volume Properties
Accessible surface: 374.835	Positive charged surface: 308.238	Negative charged surface: 66.5974	Volume: 172.625
Hydrophobic surface: 180.944	Hydrophilic surface: 193.891

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

MMs02472820
NCID-ZINC05542853