NCID-ZINC01576010

MMsINC code: MMs02234629

• Type: Neutral
• Formula: C₁₅H₂₀N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NCC(O)=O
• InChI: InChI=1/C15H20N2O5/c1-2-6-12(14(20)16-9-13(18)19)17-15(21)22-10-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,16,20)(H,17,21)(H,18,19)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=36.9394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.334 g/mol
• logS: -2.82044
• SlogP: 1.5487
• Reactive groups: 0

Topological Properties

• Globularity: 0.0422434
• Sterimol/B1: 2.23723
• Sterimol/B2: 3.10836
• Sterimol/B3: 3.69637
• Sterimol/B4: 8.16031
• Sterimol/L: 18.7452

Surface and Volume Properties

• Accessible surface: 592.166
• Positive charged surface: 378.66
• Negative charged surface: 213.506
• Volume: 291.375
• Hydrophobic surface: 368.37
• Hydrophilic surface: 223.796

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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