PUBCHEM-ZINC04095555

MMsINC code: MMs03089416

• Type: Ionized
• Formula: C₈H₁₄NO₇-
• SMILES: OC(C(NC(=O)C)C(=O)[O-])C(O)C(O)CO
• InChI: InChI=1/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/p-1/t4-,5+,6-,7-/m1/s1

Potential Energy
Epot(MMFF94)=41.7591 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 236.2 g/mol
• logS: 0.7834
• SlogP: -4.684
• Reactive groups: 0

Topological Properties

• Globularity: 0.145208
• Sterimol/B1: 2.45351
• Sterimol/B2: 3.38761
• Sterimol/B3: 3.65514
• Sterimol/B4: 7.67626
• Sterimol/L: 11.8021

Surface and Volume Properties

• Accessible surface: 421.209
• Positive charged surface: 254.68
• Negative charged surface: 166.529
• Volume: 196.375
• Hydrophobic surface: 166.453
• Hydrophilic surface: 254.756

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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