MMsINC Database Search


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MMsINC code: MMs03091813

Type: Neutral
Formula: C₈H₁₇NO₅

SMILES:

O1C(CO)C(O)C(O)C(N(C)C)C1O

InChI:

InChI=1/C8H17NO5/c1-9(2)5-7(12)6(11)4(3-10)14-8(5)13/h4-8,10-13H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4899 kcal/mol

Physical Properties
Molecular Weight: 207.226 g/mol	logS: 1.14952	SlogP: -2.6521	Reactive groups: 0

Topological Properties
Globularity: 0.0988037	Sterimol/B1: 2.39736	Sterimol/B2: 2.85571	Sterimol/B3: 3.292
Sterimol/B4: 5.78477	Sterimol/L: 11.8085

Surface and Volume Properties
Accessible surface: 387.233	Positive charged surface: 327.311	Negative charged surface: 59.9218	Volume: 189.125
Hydrophobic surface: 216.708	Hydrophilic surface: 170.525

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: no related molecules available.