SIAL-ZINC04545916

MMsINC code: MMs03922013

• Type: Neutral
• Formula: C₂₄H₂₄N₂O₆
• SMILES: O1c2c(ccc(NC(=O)C(NC(=O)CCCC(O)=O)Cc3ccccc3)c2)C(=CC1=O)C
• InChI: InChI=1/C24H24N2O6/c1-15-12-23(30)32-20-14-17(10-11-18(15)20)25-24(31)19(13-16-6-3-2-4-7-16)26-21(27)8-5-9-22(28)29/h2-4,6-7,10-12,14,19H,5,8-9,13H2,1H3,(H,25,31)(H,26,27)(H,28,29)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=110.373 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.464 g/mol
• logS: -5.26688
• SlogP: 2.92977
• Reactive groups: 0

Topological Properties

• Globularity: 0.02401
• Sterimol/B1: 3.07716
• Sterimol/B2: 3.50743
• Sterimol/B3: 5.56169
• Sterimol/B4: 6.17905
• Sterimol/L: 21.2065

Surface and Volume Properties

• Accessible surface: 714.958
• Positive charged surface: 425.909
• Negative charged surface: 289.049
• Volume: 402.125
• Hydrophobic surface: 490.966
• Hydrophilic surface: 223.992

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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