PUBCHEM-ZINC04556910

MMsINC code: MMs03133690

• Type: Neutral
• Formula: C₉H₁₇NO₇
• SMILES: O(C(C(N)C=O)C(O)C(O)CO)C(C(O)=O)C
• InChI: InChI=1/C9H17NO7/c1-4(9(15)16)17-8(5(10)2-11)7(14)6(13)3-12/h2,4-8,12-14H,3,10H2,1H3,(H,15,16)/t4-,5-,6-,7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=91.67 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 251.235 g/mol
• logS: 0.82748
• SlogP: -2.915
• Reactive groups: 1

Topological Properties

• Globularity: 0.18384
• Sterimol/B1: 2.27617
• Sterimol/B2: 2.28698
• Sterimol/B3: 4.80833
• Sterimol/B4: 7.13593
• Sterimol/L: 12.2986

Surface and Volume Properties

• Accessible surface: 440.546
• Positive charged surface: 285.162
• Negative charged surface: 155.384
• Volume: 219.5
• Hydrophobic surface: 118.073
• Hydrophilic surface: 322.473

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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