PUBCHEM-ZINC05134109

MMsINC code: MMs03209029

• Type: Neutral
• Formula: C₁₂H₂₀N₂O₇
• SMILES: OC(=O)C1N(CC1)CCC(NCCC(O)C(O)=O)C(O)=O
• InChI: InChI=1/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=50.9083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.299 g/mol
• logS: 0.2055
• SlogP: -1.5862
• Reactive groups: 0

Topological Properties

• Globularity: 0.108068
• Sterimol/B1: 2.7931
• Sterimol/B2: 3.17223
• Sterimol/B3: 4.89568
• Sterimol/B4: 7.82199
• Sterimol/L: 15.4277

Surface and Volume Properties

• Accessible surface: 555.52
• Positive charged surface: 290.213
• Negative charged surface: 167.156
• Volume: 270.25
• Hydrophobic surface: 216.375
• Hydrophilic surface: 339.145

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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