PUBCHEM-ZINC04159858

MMsINC code: MMs03095092

• Type: Neutral
• Formula: C₁₅H₁₆N₂O₇
• SMILES: OC(C(O)C(O)=O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C15H16N2O7/c18-11(12(19)15(23)24)13(20)17-10(14(21)22)5-7-6-16-9-4-2-1-3-8(7)9/h1-4,6,10-12,16,18-19H,5H2,(H,17,20)(H,21,22)(H,23,24)/t10-,11+,12+/m1/s1

Potential Energy
Epot(MMFF94)=68.2034 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.3 g/mol
• logS: -1.46898
• SlogP: -0.91383
• Reactive groups: 0

Topological Properties

• Globularity: 0.165079
• Sterimol/B1: 2.61246
• Sterimol/B2: 4.41157
• Sterimol/B3: 5.2076
• Sterimol/B4: 7.3288
• Sterimol/L: 13.7925

Surface and Volume Properties

• Accessible surface: 541.517
• Positive charged surface: 302.088
• Negative charged surface: 235.535
• Volume: 290.25
• Hydrophobic surface: 229.368
• Hydrophilic surface: 312.149

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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