PUBCHEM-ZINC04213529

MMsINC code: MMs03101795

• Type: Neutral
• Formula: C₁₂H₁₈N₂O₅
• SMILES: OC(=O)C(NC(=O)CCC(N)C(O)=O)CC1CC1=C
• InChI: InChI=1/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8+,9-/m1/s1

Potential Energy
Epot(MMFF94)=55.4943 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 270.285 g/mol
• logS: -0.65157
• SlogP: -0.2859
• Reactive groups: 0

Topological Properties

• Globularity: 0.0602075
• Sterimol/B1: 2.16555
• Sterimol/B2: 2.36269
• Sterimol/B3: 4.01083
• Sterimol/B4: 8.59426
• Sterimol/L: 14.8788

Surface and Volume Properties

• Accessible surface: 516.154
• Positive charged surface: 322.949
• Negative charged surface: 193.205
• Volume: 251.875
• Hydrophobic surface: 220.154
• Hydrophilic surface: 296

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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