NANOSIN-ZINC04256422

MMsINC code: MMs02204651

• Type: Neutral
• Formula: C₁₃H₂₅NO₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OCCC(C)C
• InChI: InChI=1/C13H25NO6/c1-7(2)4-5-19-13-10(14-8(3)16)12(18)11(17)9(6-15)20-13/h7,9-13,15,17-18H,4-6H2,1-3H3,(H,14,16)/t9-,10+,11+,12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=78.1731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 291.344 g/mol
• logS: -1.03712
• SlogP: -1.0072
• Reactive groups: 0

Topological Properties

• Globularity: 0.137536
• Sterimol/B1: 2.77753
• Sterimol/B2: 4.58619
• Sterimol/B3: 5.15804
• Sterimol/B4: 6.58207
• Sterimol/L: 13.9193

Surface and Volume Properties

• Accessible surface: 555.398
• Positive charged surface: 423.835
• Negative charged surface: 131.562
• Volume: 278
• Hydrophobic surface: 354.428
• Hydrophilic surface: 200.97

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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