NCID-ZINC05459737

MMsINC code: MMs02463614

• 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)=123.002 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: 0.097278
• Sterimol/B1: 3.36283
• Sterimol/B2: 4.10276
• Sterimol/B3: 6.21808
• Sterimol/B4: 13.1803
• Sterimol/L: 19.5825

Surface and Volume Properties

• Accessible surface: 979.096
• Positive charged surface: 716.551
• Negative charged surface: 262.545
• Volume: 563.25
• Hydrophobic surface: 471.282
• Hydrophilic surface: 507.814

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