PUBCHEM-ZINC06017720

MMsINC code: MMs03493583

• Type: Neutral
• Formula: C₁₈H₁₆N₂O₇
• SMILES: O1C2Oc3cc(OC)c4C5=C(C(=O)CC5)C(Oc4c3C2C(O)C1C(N)=N)=O
• InChI: InChI=1/C18H16N2O7/c1-24-7-4-8-11(12-13(22)15(16(19)20)27-18(12)25-8)14-10(7)5-2-3-6(21)9(5)17(23)26-14/h4,12-13,15,18,22H,2-3H2,1H3,(H3,19,20)/t12-,13-,15-,18+/m1/s1

Potential Energy
Epot(MMFF94)=111.532 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.333 g/mol
• logS: -3.64239
• SlogP: 0.22847
• Reactive groups: 1

Topological Properties

• Globularity: 0.156637
• Sterimol/B1: 2.05144
• Sterimol/B2: 4.04112
• Sterimol/B3: 4.61908
• Sterimol/B4: 9.26945
• Sterimol/L: 12.9962

Surface and Volume Properties

• Accessible surface: 548.231
• Positive charged surface: 364.381
• Negative charged surface: 183.849
• Volume: 310.25
• Hydrophobic surface: 275.513
• Hydrophilic surface: 272.718

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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