CHEMSTAR-ZINC04065514

MMsINC code: MMs01093985

• Type: Neutral
• Formula: C₃₄H₄₁N₃O₇
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)C(NC(=O)CNC(OC(C)(C)C)=O)Cc1ccccc1)C(OCC)=O
• InChI: InChI=1/C34H41N3O7/c1-5-42-32(40)29(21-25-16-18-27(19-17-25)43-23-26-14-10-7-11-15-26)37-31(39)28(20-24-12-8-6-9-13-24)36-30(38)22-35-33(41)44-34(2,3)4/h6-19,28-29H,5,20-23H2,1-4H3,(H,35,41)(H,36,38)(H,37,39)/t28-,29+/m0/s1

Potential Energy
Epot(MMFF94)=150.178 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 603.716 g/mol
• logS: -7.3791
• SlogP: 4.37454
• Reactive groups: 0

Topological Properties

• Globularity: 0.0771703
• Sterimol/B1: 2.48913
• Sterimol/B2: 3.06268
• Sterimol/B3: 7.02816
• Sterimol/B4: 17.2866
• Sterimol/L: 22.4828

Surface and Volume Properties

• Accessible surface: 1017.99
• Positive charged surface: 652.396
• Negative charged surface: 365.596
• Volume: 590.625
• Hydrophobic surface: 803.997
• Hydrophilic surface: 213.993

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 1
• Oprea's lead like rule: 0