NCID-ZINC04692111

MMsINC code: MMs02393729

• Type: Neutral
• Formula: C₁₀H₁₉NO₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)CCC)C1O
• InChI: InChI=1/C10H19NO6/c1-2-3-6(13)11-7-9(15)8(14)5(4-12)17-10(7)16/h5,7-10,12,14-16H,2-4H2,1H3,(H,11,13)/t5-,7+,8+,9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=64.113 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 249.263 g/mol
• logS: 0.15049
• SlogP: -2.2974
• Reactive groups: 0

Topological Properties

• Globularity: 0.163905
• Sterimol/B1: 2.65858
• Sterimol/B2: 3.62058
• Sterimol/B3: 4.91063
• Sterimol/B4: 4.98634
• Sterimol/L: 14.1037

Surface and Volume Properties

• Accessible surface: 466.569
• Positive charged surface: 363.489
• Negative charged surface: 103.079
• Volume: 225
• Hydrophobic surface: 241.028
• Hydrophilic surface: 225.541

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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