PUBCHEM-ZINC03871677

MMsINC code: MMs03080636

• Type: Neutral
• Formula: C₁₇H₃₀N₂O₇
• SMILES: OC1CCC(NC(=O)C(OC)C(O)C(O)C(O)\C=C\C(C)C)C(=O)NC1
• InChI: InChI=1/C17H30N2O7/c1-9(2)4-7-12(21)13(22)14(23)15(26-3)17(25)19-11-6-5-10(20)8-18-16(11)24/h4,7,9-15,20-23H,5-6,8H2,1-3H3,(H,18,24)(H,19,25)/b7-4+/t10-,11+,12-,13-,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=146.54 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.434 g/mol
• logS: -1.67761
• SlogP: -1.948
• Reactive groups: 0

Topological Properties

• Globularity: 0.0692965
• Sterimol/B1: 4.00023
• Sterimol/B2: 4.18221
• Sterimol/B3: 5.11034
• Sterimol/B4: 5.45806
• Sterimol/L: 17.1113

Surface and Volume Properties

• Accessible surface: 640.89
• Positive charged surface: 472.507
• Negative charged surface: 168.383
• Volume: 351.25
• Hydrophobic surface: 377.826
• Hydrophilic surface: 263.064

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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