NCID-ZINC05459737

MMsINC code: MMs02463615

• Type: Ionized
• Formula: C₂₈H₃₉N₇O₉-2
• 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)/p-2/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=94.4525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 617.66 g/mol
• logS: -3.20364
• SlogP: -4.4631
• Reactive groups: 0

Topological Properties

• Globularity: 0.100883
• Sterimol/B1: 3.30118
• Sterimol/B2: 4.57293
• Sterimol/B3: 5.65242
• Sterimol/B4: 13.1488
• Sterimol/L: 19.0297

Surface and Volume Properties

• Accessible surface: 967.16
• Positive charged surface: 653.331
• Negative charged surface: 313.829
• Volume: 566.25
• Hydrophobic surface: 467.082
• Hydrophilic surface: 500.078

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 4
• 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