PUBCHEM-ZINC06521165

MMsINC code: MMs03779563

• Type: Neutral
• Formula: C₁₁H₁₄N₂O₅
• SMILES: O1C2(C(OC2)CC1N1C=C(C)C(=O)NC1=O)CO
• InChI: InChI=1/C11H14N2O5/c1-6-3-13(10(16)12-9(6)15)8-2-7-11(4-14,18-8)5-17-7/h3,7-8,14H,2,4-5H2,1H3,(H,12,15,16)/t7-,8+,11-/m0/s1

Potential Energy
Epot(MMFF94)=21.3434 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 254.242 g/mol
• logS: -0.78693
• SlogP: -0.6817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0988382
• Sterimol/B1: 2.82231
• Sterimol/B2: 3.0684
• Sterimol/B3: 4.03377
• Sterimol/B4: 5.01112
• Sterimol/L: 12.811

Surface and Volume Properties

• Accessible surface: 436.501
• Positive charged surface: 246.818
• Negative charged surface: 133.518
• Volume: 217.375
• Hydrophobic surface: 242.742
• Hydrophilic surface: 193.759

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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