PUBCHEM-ZINC04097157

MMsINC code: MMs03090315

• Type: Neutral
• Formula: C₉H₁₇NO₈
• SMILES: O1C(C(O)C(O)CO)C(N)C(O)CC1(O)C(O)=O
• InChI: InChI=1/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9+/m0/s1

Potential Energy
Epot(MMFF94)=95.3261 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 267.234 g/mol
• logS: 1.18575
• SlogP: -4.0492
• Reactive groups: 0

Topological Properties

• Globularity: 0.204256
• Sterimol/B1: 2.55791
• Sterimol/B2: 4.34074
• Sterimol/B3: 4.99441
• Sterimol/B4: 5.00557
• Sterimol/L: 12.6152

Surface and Volume Properties

• Accessible surface: 440.544
• Positive charged surface: 311.725
• Negative charged surface: 128.82
• Volume: 217.25
• Hydrophobic surface: 109.615
• Hydrophilic surface: 330.929

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 0