NCID-ZINC05459735

MMsINC code: MMs02463612

• Type: Neutral
• Formula: C₂₈H₄₁N₇O₉
• SMILES: O=C1NC(=NC=2NCC(N(C1=2)CCCO)CN(CCCO)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)NCCCO
• InChI: InChI=1/C28H41N7O9/c36-13-1-10-29-28-32-24-23(26(42)33-28)35(12-3-15-38)20(16-30-24)17-34(11-2-14-37)19-6-4-18(5-7-19)25(41)31-21(27(43)44)8-9-22(39)40/h4-7,20-21,36-38H,1-3,8-17H2,(H,31,41)(H,39,40)(H,43,44)(H3,29,30,32,33,42)/t20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=124.088 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 619.676 g/mol
• logS: -2.68274
• SlogP: -1.7937
• Reactive groups: 0

Topological Properties

• Globularity: 0.0769812
• Sterimol/B1: 2.92927
• Sterimol/B2: 4.30759
• Sterimol/B3: 4.5268
• Sterimol/B4: 12.8902
• Sterimol/L: 19.5548

Surface and Volume Properties

• Accessible surface: 980.207
• Positive charged surface: 719.198
• Negative charged surface: 261.008
• Volume: 563.875
• Hydrophobic surface: 470.894
• Hydrophilic surface: 509.313

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0