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MMsINC code: MMs02487255

Type: Neutral
Formula: C₉H₁₇NO₇

SMILES:

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

InChI:

InChI=1/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4+,5-,6-,7-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8715 kcal/mol

Physical Properties
Molecular Weight: 251.235 g/mol	logS: 0.68782	SlogP: -2.7576	Reactive groups: 0

Topological Properties
Globularity: 0.273805	Sterimol/B1: 2.43244	Sterimol/B2: 3.09977	Sterimol/B3: 4.80096
Sterimol/B4: 6.24495	Sterimol/L: 12.1986

Surface and Volume Properties
Accessible surface: 443.193	Positive charged surface: 323.057	Negative charged surface: 120.137	Volume: 214.25
Hydrophobic surface: 146.148	Hydrophilic surface: 297.045

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.