CHEMSTAR-ZINC04016481

MMsINC code: MMs01087509

• Type: Neutral
• Formula: C₃₄H₄₂N₄O₇
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)C(=O)NC(C(O)C)C(=O)N
• InChI: InChI=1/C34H42N4O7/c1-22(39)29(30(35)40)38-32(42)27(20-24-15-17-26(18-16-24)44-21-25-13-9-6-10-14-25)36-31(41)28(19-23-11-7-5-8-12-23)37-33(43)45-34(2,3)4/h5-18,22,27-29,39H,19-21H2,1-4H3,(H2,35,40)(H,36,41)(H,37,43)(H,38,42)/t22-,27-,28-,29+/m1/s1

Potential Energy
Epot(MMFF94)=174.413 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 618.731 g/mol
• logS: -7.04695
• SlogP: 3.04614
• Reactive groups: 0

Topological Properties

• Globularity: 0.227577
• Sterimol/B1: 3.9082
• Sterimol/B2: 4.78467
• Sterimol/B3: 7.86988
• Sterimol/B4: 12.0211
• Sterimol/L: 19.8794

Surface and Volume Properties

• Accessible surface: 1001.32
• Positive charged surface: 617.504
• Negative charged surface: 383.818
• Volume: 597.875
• Hydrophobic surface: 726.072
• Hydrophilic surface: 275.248

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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: 2
• Oprea's lead like rule: 0