SIAL-ZINC05273756

MMsINC code: MMs03927187

• Type: Neutral
• Formula: C₂₉H₃₃N₃O₈
• SMILES: O1c2c(ccc(NC(=O)C(NC(=O)C(NC(=O)CCC(O)=O)CC(C)C)Cc3ccc(O)cc3)c2)C(=CC1=O)C
• InChI: InChI=1/C29H33N3O8/c1-16(2)12-22(31-25(34)10-11-26(35)36)29(39)32-23(14-18-4-7-20(33)8-5-18)28(38)30-19-6-9-21-17(3)13-27(37)40-24(21)15-19/h4-9,13,15-16,22-23,33H,10-12,14H2,1-3H3,(H,30,38)(H,31,34)(H,32,39)(H,35,36)/t22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=135.208 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 551.596 g/mol
• logS: -6.43515
• SlogP: 2.77617
• Reactive groups: 0

Topological Properties

• Globularity: 0.0305665
• Sterimol/B1: 2.60203
• Sterimol/B2: 4.26244
• Sterimol/B3: 6.10657
• Sterimol/B4: 6.85567
• Sterimol/L: 23.8912

Surface and Volume Properties

• Accessible surface: 849.021
• Positive charged surface: 521.403
• Negative charged surface: 327.618
• Volume: 509.875
• Hydrophobic surface: 535.046
• Hydrophilic surface: 313.975

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0