ENAMINE-ZINC04262858

MMsINC code: MMs01537520

• Type: Neutral
• Formula: C₁₆H₂₃NO₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1cc(ccc1)CC
• InChI: InChI=1/C16H23NO6/c1-3-10-5-4-6-11(7-10)22-16-13(17-9(2)19)15(21)14(20)12(8-18)23-16/h4-7,12-16,18,20-21H,3,8H2,1-2H3,(H,17,19)/t12-,13+,14+,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=100.928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.361 g/mol
• logS: -2.16892
• SlogP: -0.42853
• Reactive groups: 0

Topological Properties

• Globularity: 0.148903
• Sterimol/B1: 3.32084
• Sterimol/B2: 4.38117
• Sterimol/B3: 5.11946
• Sterimol/B4: 5.91976
• Sterimol/L: 16.028

Surface and Volume Properties

• Accessible surface: 568.074
• Positive charged surface: 407.349
• Negative charged surface: 160.725
• Volume: 304.75
• Hydrophobic surface: 389.322
• Hydrophilic surface: 178.752

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