PUBCHEM-ZINC04544981

MMsINC code: MMs03131775

• Type: Ionized
• Formula: C₉H₁₆NO₈-
• SMILES: OC(C(N)C(O)CC(=O)C(=O)[O-])C(O)C(O)CO
• InChI: InChI=1/C9H17NO8/c10-6(3(12)1-4(13)9(17)18)8(16)7(15)5(14)2-11/h3,5-8,11-12,14-16H,1-2,10H2,(H,17,18)/p-1/t3-,5+,6-,7+,8-/m0/s1

Potential Energy
Epot(MMFF94)=58.1586 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 266.226 g/mol
• logS: 1.26124
• SlogP: -5.5413
• Reactive groups: 0

Topological Properties

• Globularity: 0.0447569
• Sterimol/B1: 2.57562
• Sterimol/B2: 3.27329
• Sterimol/B3: 3.66462
• Sterimol/B4: 3.72407
• Sterimol/L: 15.8748

Surface and Volume Properties

• Accessible surface: 442.963
• Positive charged surface: 268.53
• Negative charged surface: 174.433
• Volume: 216.5
• Hydrophobic surface: 139.871
• Hydrophilic surface: 303.092

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0