SIAL-ZINC04517680

MMsINC code: MMs03916400

• Type: Neutral
• Formula: C₃₂H₃₁N₃O₁₂
• SMILES: O(CCOc1cc(ccc1N(CC(O)=O)CC(O)=O)C)c1cc(ccc1N(CC(O)=O)CC(O)=O)-c1[nH]c2cc(ccc2c1)C(O)=O
• InChI: InChI=1/C32H31N3O12/c1-18-2-6-24(34(14-28(36)37)15-29(38)39)26(10-18)46-8-9-47-27-13-20(5-7-25(27)35(16-30(40)41)17-31(42)43)22-11-19-3-4-21(32(44)45)12-23(19)33-22/h2-7,10-13,33H,8-9,14-17H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)

Potential Energy
Epot(MMFF94)=298.686 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 649.609 g/mol
• logS: -6.24656
• SlogP: 3.25052
• Reactive groups: 0

Topological Properties

• Globularity: 0.154418
• Sterimol/B1: 2.66681
• Sterimol/B2: 2.89145
• Sterimol/B3: 8.94656
• Sterimol/B4: 9.62648
• Sterimol/L: 21.9384

Surface and Volume Properties

• Accessible surface: 923.961
• Positive charged surface: 560.313
• Negative charged surface: 358.116
• Volume: 566.5
• Hydrophobic surface: 501.44
• Hydrophilic surface: 422.521

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0