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MMsINC code: MMs03404526

Type: Neutral
Formula: C₉H₁₆NO₇-

SMILES:

O1C(CO)C(O)C(O)C(O)C1[N-]CCC(O)=O

InChI:

InChI=1/C9H16NO7/c11-3-4-6(14)7(15)8(16)9(17-4)10-2-1-5(12)13/h4,6-9,11,14-16H,1-3H2,(H,12,13)/q-1/t4-,6+,7+,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6978 kcal/mol

Physical Properties
Molecular Weight: 250.227 g/mol	logS: 1.37832	SlogP: -2.3653	Reactive groups: 0

Topological Properties
Globularity: 0.0739009	Sterimol/B1: 2.84817	Sterimol/B2: 3.41341	Sterimol/B3: 4.10141
Sterimol/B4: 6.2952	Sterimol/L: 13.2825

Surface and Volume Properties
Accessible surface: 458.534	Positive charged surface: 332.113	Negative charged surface: 126.422	Volume: 211.25
Hydrophobic surface: 181.795	Hydrophilic surface: 276.739

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 1	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.