NCID-ZINC05706800

MMsINC code: MMs02487572

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC)C(O)=O
• InChI: InChI=1/C23H28N2O5/c1-2-3-14-19(22(27)28)24-21(26)20(15-17-10-6-4-7-11-17)25-23(29)30-16-18-12-8-5-9-13-18/h4-13,19-20H,2-3,14-16H2,1H3,(H,24,26)(H,25,29)(H,27,28)/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=71.1339 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.486 g/mol
• logS: -5.16503
• SlogP: 3.55007
• Reactive groups: 0

Topological Properties

• Globularity: 0.0777078
• Sterimol/B1: 2.43431
• Sterimol/B2: 4.86718
• Sterimol/B3: 6.2407
• Sterimol/B4: 7.49766
• Sterimol/L: 19.249

Surface and Volume Properties

• Accessible surface: 721.759
• Positive charged surface: 452.683
• Negative charged surface: 269.076
• Volume: 403.625
• Hydrophobic surface: 535.545
• Hydrophilic surface: 186.214

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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