IFLAB-ZINC04291712

MMsINC code: MMs02036547

• Type: Neutral
• Formula: C₁₄H₁₈N₂O₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12+,13+,14-/m0/s1

Potential Energy
Epot(MMFF94)=112.273 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.304 g/mol
• logS: -1.97001
• SlogP: -1.0827
• Reactive groups: 0

Topological Properties

• Globularity: 0.11608
• Sterimol/B1: 2.1621
• Sterimol/B2: 3.46093
• Sterimol/B3: 3.47423
• Sterimol/B4: 10.8501
• Sterimol/L: 13.9505

Surface and Volume Properties

• Accessible surface: 549.359
• Positive charged surface: 329.14
• Negative charged surface: 220.219
• Volume: 288.625
• Hydrophobic surface: 305.709
• Hydrophilic surface: 243.65

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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