PUBCHEM-ZINC06575091

MMsINC code: MMs03804755

• Type: Ionized
• Formula: C₁₅H₁₆N₂O₇-2
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC(=O)[O-])C(=O)NCC(=O)[O-]
• InChI: InChI=1/C15H18N2O7/c18-12(19)7-6-11(14(22)16-8-13(20)21)17-15(23)24-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,22)(H,17,23)(H,18,19)(H,20,21)/p-2/t11-/m1/s1

Potential Energy
Epot(MMFF94)=31.8495 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.3 g/mol
• logS: -2.37667
• SlogP: -2.056
• Reactive groups: 0

Topological Properties

• Globularity: 0.063343
• Sterimol/B1: 2.78886
• Sterimol/B2: 4.19467
• Sterimol/B3: 4.41804
• Sterimol/B4: 7.84035
• Sterimol/L: 17.4113

Surface and Volume Properties

• Accessible surface: 609.094
• Positive charged surface: 322.823
• Negative charged surface: 286.271
• Volume: 297.375
• Hydrophobic surface: 324.453
• Hydrophilic surface: 284.641

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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