PUBCHEM-ZINC05158412

MMsINC code: MMs03214665

• Type: Neutral
• Formula: C₁₅H₂₂N₂O₇
• SMILES: OC(=O)C1NCC(C(C)=C)C1CC(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C15H22N2O7/c1-7(2)9-6-16-13(15(23)24)8(9)5-11(18)17-10(14(21)22)3-4-12(19)20/h8-10,13,16H,1,3-6H2,2H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t8-,9+,10+,13+/m0/s1

Potential Energy
Epot(MMFF94)=87.9351 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.348 g/mol
• logS: -0.60491
• SlogP: -0.3244
• Reactive groups: 0

Topological Properties

• Globularity: 0.0877349
• Sterimol/B1: 2.14314
• Sterimol/B2: 2.94375
• Sterimol/B3: 4.85757
• Sterimol/B4: 7.64042
• Sterimol/L: 14.0699

Surface and Volume Properties

• Accessible surface: 550.414
• Positive charged surface: 366.676
• Negative charged surface: 183.737
• Volume: 304.5
• Hydrophobic surface: 241.247
• Hydrophilic surface: 309.167

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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