ENAMINE-ZINC00959167

MMsINC code: MMs01236868

• Type: Ionized
• Formula: C₂₈H₂₁N₂O₆-
• SMILES: O1c2c(ccc(OCC(=O)NC(Cc3c4c([nH]c3)cccc4)C(=O)[O-])c2)C(=CC1=O)c1ccccc1
• InChI: InChI=1/C28H22N2O6/c31-26(30-24(28(33)34)12-18-15-29-23-9-5-4-8-20(18)23)16-35-19-10-11-21-22(17-6-2-1-3-7-17)14-27(32)36-25(21)13-19/h1-11,13-15,24,29H,12,16H2,(H,30,31)(H,33,34)/p-1/t24-/m0/s1

Potential Energy
Epot(MMFF94)=113.748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 481.484 g/mol
• logS: -7.147
• SlogP: 2.19206
• Reactive groups: 0

Topological Properties

• Globularity: 0.126531
• Sterimol/B1: 2.46861
• Sterimol/B2: 5.00395
• Sterimol/B3: 6.762
• Sterimol/B4: 8.09021
• Sterimol/L: 17.9833

Surface and Volume Properties

• Accessible surface: 757.184
• Positive charged surface: 414.135
• Negative charged surface: 340.711
• Volume: 442
• Hydrophobic surface: 526.241
• Hydrophilic surface: 230.943

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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: 0