MMsINC Database Search


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MMsINC code: MMs02486512

Type: Neutral
Formula: C₇H₁₅NO₅

SMILES:

O1C(CO)C(O)C(O)C(NC)C1O

InChI:

InChI=1/C7H15NO5/c1-8-4-6(11)5(10)3(2-9)13-7(4)12/h3-12H,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)=72.2179 kcal/mol

Physical Properties
Molecular Weight: 193.199 g/mol	logS: 1.28047	SlogP: -2.9943	Reactive groups: 0

Topological Properties
Globularity: 0.296186	Sterimol/B1: 2.77335	Sterimol/B2: 3.08433	Sterimol/B3: 4.49882
Sterimol/B4: 4.8834	Sterimol/L: 10.6839

Surface and Volume Properties
Accessible surface: 371.007	Positive charged surface: 311.667	Negative charged surface: 59.3395	Volume: 171.375
Hydrophobic surface: 185.418	Hydrophilic surface: 185.589

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02486513
NCID-ZINC05700045