PUBCHEM-ZINC04557174

MMsINC code: MMs03133816

• Type: Neutral
• Formula: C₁₄H₁₈N₂O₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccccc1[N+](=O)[O-]
• InChI: InChI=1/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-5-3-2-4-8(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)=123.504 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: 0.160434
• Sterimol/B1: 2.31576
• Sterimol/B2: 3.11955
• Sterimol/B3: 4.1376
• Sterimol/B4: 9.8815
• Sterimol/L: 12.2188

Surface and Volume Properties

• Accessible surface: 532.662
• Positive charged surface: 337.516
• Negative charged surface: 195.146
• Volume: 286.375
• Hydrophobic surface: 318.694
• Hydrophilic surface: 213.968

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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