PUBCHEM-ZINC06486903

MMsINC code: MMs03761718

• Type: Neutral
• Formula: C₁₃H₁₇N₂O₈P
• SMILES: P(Oc1ccc([N+](=O)[O-])cc1)(O)(=O)CCCC(=O)NC(C(O)=O)C
• InChI: InChI=1/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m0/s1

Potential Energy
Epot(MMFF94)=45.4002 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.259 g/mol
• logS: -2.33782
• SlogP: 0.4583
• Reactive groups: 0

Topological Properties

• Globularity: 0.0308563
• Sterimol/B1: 2.08858
• Sterimol/B2: 2.89705
• Sterimol/B3: 3.81737
• Sterimol/B4: 5.38056
• Sterimol/L: 20.7543

Surface and Volume Properties

• Accessible surface: 598.895
• Positive charged surface: 318.661
• Negative charged surface: 280.234
• Volume: 293.25
• Hydrophobic surface: 296.432
• Hydrophilic surface: 302.463

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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