PUBCHEM-ZINC06412315

MMsINC code: MMs03715518

• Type: Neutral
• Formula: C₁₄H₂₃N₃O₅
• SMILES: O1C(CO)C(N)CC1N1C=C(COC(CC)C)C(=O)NC1=O
• InChI: InChI=1/C14H23N3O5/c1-3-8(2)21-7-9-5-17(14(20)16-13(9)19)12-4-10(15)11(6-18)22-12/h5,8,10-12,18H,3-4,6-7,15H2,1-2H3,(H,16,19,20)/t8-,10-,11+,12+/m0/s1

Potential Energy
Epot(MMFF94)=20.8458 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.354 g/mol
• logS: -1.17828
• SlogP: -0.3282
• Reactive groups: 0

Topological Properties

• Globularity: 0.11845
• Sterimol/B1: 2.55587
• Sterimol/B2: 2.75064
• Sterimol/B3: 5.5101
• Sterimol/B4: 7.51719
• Sterimol/L: 15.0827

Surface and Volume Properties

• Accessible surface: 563.802
• Positive charged surface: 409.055
• Negative charged surface: 154.747
• Volume: 292.375
• Hydrophobic surface: 299.938
• Hydrophilic surface: 263.864

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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