PUBCHEM-ZINC05158409

MMsINC code: MMs03214659

• 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)=106.808 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: 0.0863663
• Sterimol/B1: 1.969
• Sterimol/B2: 3.54299
• Sterimol/B3: 4.77725
• Sterimol/B4: 7.80362
• Sterimol/L: 14.3843

Surface and Volume Properties

• Accessible surface: 552.188
• Positive charged surface: 362.824
• Negative charged surface: 189.364
• Volume: 301.125
• Hydrophobic surface: 224.873
• Hydrophilic surface: 327.315

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