PUBCHEM-ZINC02504694

MMsINC code: MMs02890115

• Type: Ionized
• Formula: C₁₅H₆NO₉-3
• SMILES: O(c1ccc(cc1[N+](=O)[O-])C(=O)[O-])c1cc(cc(c1)C(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C15H9NO9/c17-13(18)7-1-2-12(11(6-7)16(23)24)25-10-4-8(14(19)20)3-9(5-10)15(21)22/h1-6H,(H,17,18)(H,19,20)(H,21,22)/p-3

Potential Energy
Epot(MMFF94)=91.5783 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.211 g/mol
• logS: -4.64737
• SlogP: -1.5224
• Reactive groups: 0

Topological Properties

• Globularity: 0.167553
• Sterimol/B1: 2.99068
• Sterimol/B2: 4.19404
• Sterimol/B3: 5.89129
• Sterimol/B4: 6.33133
• Sterimol/L: 14.7633

Surface and Volume Properties

• Accessible surface: 522.793
• Positive charged surface: 155.444
• Negative charged surface: 367.349
• Volume: 267
• Hydrophobic surface: 173.965
• Hydrophilic surface: 348.828

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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