ANALYTICONDISCOVERY-ZINC04236942

MMsINC code: MMs00032779

• Type: Neutral
• Formula: C₂₈H₄₆N₂O₅
• SMILES: O1C2CCC3(C(CCC(O)C3CC(=O)N3CCCCC3)C2(COC1CNC(=O)C1CCCC1)C)C
• InChI: InChI=1/C28H46N2O5/c1-27-13-12-23-28(2,18-34-25(35-23)17-29-26(33)19-8-4-5-9-19)22(27)11-10-21(31)20(27)16-24(32)30-14-6-3-7-15-30/h19-23,25,31H,3-18H2,1-2H3,(H,29,33)/t20-,21-,22+,23-,25-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=122.817 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.685 g/mol
• logS: -4.04444
• SlogP: 3.6304
• Reactive groups: 0

Topological Properties

• Globularity: 0.0482379
• Sterimol/B1: 2.477
• Sterimol/B2: 3.79795
• Sterimol/B3: 5.64115
• Sterimol/B4: 5.76467
• Sterimol/L: 23.1374

Surface and Volume Properties

• Accessible surface: 780.755
• Positive charged surface: 617.215
• Negative charged surface: 163.54
• Volume: 488.5
• Hydrophobic surface: 651.83
• Hydrophilic surface: 128.925

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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