MMsINC Database Search


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MMsINC code: MMs03757633

Type: Ionized
Formula: C₈H₁₈NO₅+

SMILES:

OC1C(O)C([NH+](C)C(CO)C1O)CO

InChI:

InChI=1/C8H17NO5/c1-9-4(2-10)6(12)8(14)7(13)5(9)3-11/h4-8,10-14H,2-3H2,1H3/p+1/t4-,5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3376 kcal/mol

Physical Properties
Molecular Weight: 208.234 g/mol	logS: 1.39982	SlogP: -4.6808	Reactive groups: 0

Topological Properties
Globularity: 0.25193	Sterimol/B1: 2.34569	Sterimol/B2: 2.39229	Sterimol/B3: 3.77983
Sterimol/B4: 7.03531	Sterimol/L: 10.0428

Surface and Volume Properties
Accessible surface: 374.07	Positive charged surface: 312.702	Negative charged surface: 61.3679	Volume: 191.125
Hydrophobic surface: 172.601	Hydrophilic surface: 201.469

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs03757632
PUBCHEM-ZINC06481245