NCID-ZINC04683312

MMsINC code: MMs02392944

• Type: Neutral
• Formula: C₂₈H₄₇NO₃
• SMILES: O(C(=O)C)C1CC2CCC3C4CCC(C(O)(C)C5NCCCC5)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C28H47NO3/c1-18(30)32-20-12-14-26(2)19(17-20)8-9-21-22-10-11-24(27(22,3)15-13-23(21)26)28(4,31)25-7-5-6-16-29-25/h19-25,29,31H,5-17H2,1-4H3/t19-,20+,21+,22-,23+,24+,25+,26-,27-,28+/m1/s1

Potential Energy
Epot(MMFF94)=229.992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 445.688 g/mol
• logS: -7.44892
• SlogP: 5.4701
• Reactive groups: 0

Topological Properties

• Globularity: 0.107755
• Sterimol/B1: 2.28134
• Sterimol/B2: 3.58025
• Sterimol/B3: 4.88288
• Sterimol/B4: 9.03428
• Sterimol/L: 18.254

Surface and Volume Properties

• Accessible surface: 700.577
• Positive charged surface: 521.407
• Negative charged surface: 179.171
• Volume: 459.25
• Hydrophobic surface: 584.824
• Hydrophilic surface: 115.753

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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