NCID-ZINC05046673

MMsINC code: MMs02432119

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₅
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC=O)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C23H28N2O5/c1-16(2)12-21(23(28)29)25-22(27)20(24-15-26)13-17-8-10-19(11-9-17)30-14-18-6-4-3-5-7-18/h3-11,15-16,20-21H,12-14H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=112.557 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.486 g/mol
• logS: -5.03487
• SlogP: 2.80457
• Reactive groups: 0

Topological Properties

• Globularity: 0.0488586
• Sterimol/B1: 2.22192
• Sterimol/B2: 3.66558
• Sterimol/B3: 4.2905
• Sterimol/B4: 8.45582
• Sterimol/L: 20.839

Surface and Volume Properties

• Accessible surface: 726.443
• Positive charged surface: 454.186
• Negative charged surface: 272.257
• Volume: 404.75
• Hydrophobic surface: 508.943
• Hydrophilic surface: 217.5

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1