MMsINC Database Search


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MMsINC code: MMs03718386

Type: Neutral
Formula: C₉H₂₀NO₅+

SMILES:

O1C(CO)C(O)C(O)C([N+](C)(C)C)C1O

InChI:

InChI=1/C9H20NO5/c1-10(2,3)6-8(13)7(12)5(4-11)15-9(6)14/h5-9,11-14H,4H2,1-3H3/q+1/t5-,6+,7+,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.207 kcal/mol

Physical Properties
Molecular Weight: 222.261 g/mol	logS: 1.2799	SlogP: -2.5075	Reactive groups: 0

Topological Properties
Globularity: 0.251445	Sterimol/B1: 2.11927	Sterimol/B2: 2.99196	Sterimol/B3: 4.63535
Sterimol/B4: 4.8425	Sterimol/L: 10.2357

Surface and Volume Properties
Accessible surface: 380.101	Positive charged surface: 337.314	Negative charged surface: 42.7872	Volume: 202.375
Hydrophobic surface: 187.93	Hydrophilic surface: 192.171

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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: no related molecules available.