NCID-ZINC04429707

MMsINC code: MMs02387681

• Type: Neutral
• Formula: C₃₁H₄₅N₇O₈
• SMILES: O1C(COC(=O)NC2CCCCC2)C(OC(=O)NC2CCCCC2)C(OC(=O)NC2CCCCC2)C1n1c2N=CNC(=O)c2nc1
• InChI: InChI=1/C31H45N7O8/c39-27-23-26(32-17-33-27)38(18-34-23)28-25(46-31(42)37-21-14-8-3-9-15-21)24(45-30(41)36-20-12-6-2-7-13-20)22(44-28)16-43-29(40)35-19-10-4-1-5-11-19/h17-22,24-25,28H,1-16H2,(H,35,40)(H,36,41)(H,37,42)(H,32,33,39)/t22-,24+,25-,28-/m0/s1

Potential Energy
Epot(MMFF94)=50.3832 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 643.742 g/mol
• logS: -6.38394
• SlogP: 4.1931
• Reactive groups: 0

Topological Properties

• Globularity: 0.0540142
• Sterimol/B1: 3.32979
• Sterimol/B2: 4.7039
• Sterimol/B3: 5.04798
• Sterimol/B4: 11.8509
• Sterimol/L: 23.46

Surface and Volume Properties

• Accessible surface: 972.151
• Positive charged surface: 752.507
• Negative charged surface: 219.644
• Volume: 588.375
• Hydrophobic surface: 713.155
• Hydrophilic surface: 258.996

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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