NCID-ZINC04544283

MMsINC code: MMs02391047

• Type: Neutral
• Formula: C₂₉H₃₉N₅O₇
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC(C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(O)=O)C
• InChI: InChI=1/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22-,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=154.465 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 569.659 g/mol
• logS: -5.15144
• SlogP: 0.22584
• Reactive groups: 0

Topological Properties

• Globularity: 0.0529416
• Sterimol/B1: 2.57836
• Sterimol/B2: 5.01671
• Sterimol/B3: 7.0054
• Sterimol/B4: 7.15746
• Sterimol/L: 25.8095

Surface and Volume Properties

• Accessible surface: 936.499
• Positive charged surface: 593.941
• Negative charged surface: 342.557
• Volume: 544.625
• Hydrophobic surface: 574.147
• Hydrophilic surface: 362.352

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0