PUBCHEM-ZINC06779180

MMsINC code: MMs03859164

• Type: Neutral
• Formula: C₁₇H₂₈N₂O₅
• SMILES: OC(=O)C1N(C2C(C1)CCCC2)C(=O)C(NC(CCC)C(O)=O)C
• InChI: InChI=1/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12+,13-,14-/m1/s1

Potential Energy
Epot(MMFF94)=99.348 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.42 g/mol
• logS: -2.48346
• SlogP: 1.4621
• Reactive groups: 0

Topological Properties

• Globularity: 0.174023
• Sterimol/B1: 3.12963
• Sterimol/B2: 4.19346
• Sterimol/B3: 4.38845
• Sterimol/B4: 6.42106
• Sterimol/L: 14.8013

Surface and Volume Properties

• Accessible surface: 562.791
• Positive charged surface: 406.473
• Negative charged surface: 156.318
• Volume: 325.75
• Hydrophobic surface: 371.203
• Hydrophilic surface: 191.588

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