PUBCHEM-ZINC05344054

MMsINC code: MMs03245085

• Type: Neutral
• Formula: C₁₇H₁₈N₂O₇
• SMILES: O1C(CC(Oc2ccccc2)=O)C(O)C(O)C1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C17H18N2O7/c1-9-8-19(17(24)18-15(9)23)16-14(22)13(21)11(26-16)7-12(20)25-10-5-3-2-4-6-10/h2-6,8,11,13-14,16,21-22H,7H2,1H3,(H,18,23,24)/t11-,13+,14+,16-/m0/s1

Potential Energy
Epot(MMFF94)=70.996 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.338 g/mol
• logS: -2.11356
• SlogP: -0.1156
• Reactive groups: 0

Topological Properties

• Globularity: 0.0624528
• Sterimol/B1: 2.23706
• Sterimol/B2: 2.41546
• Sterimol/B3: 4.50564
• Sterimol/B4: 8.80862
• Sterimol/L: 16.1812

Surface and Volume Properties

• Accessible surface: 592.898
• Positive charged surface: 368.885
• Negative charged surface: 224.012
• Volume: 315.375
• Hydrophobic surface: 390.228
• Hydrophilic surface: 202.67

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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: 1