NCID-ZINC05386360

MMsINC code: MMs02457641

• Type: Ionized
• Formula: C₂₈H₃₆N₈O₉-2
• SMILES: O=C1NC(=NC=2NCC(N(C1=2)C(=O)NCCCCCC(OCC)=O)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-])N
• InChI: InChI=1/C28H38N8O9/c1-2-45-21(39)6-4-3-5-13-30-28(44)36-18(15-32-23-22(36)25(41)35-27(29)34-23)14-31-17-9-7-16(8-10-17)24(40)33-19(26(42)43)11-12-20(37)38/h7-10,18-19,31H,2-6,11-15H2,1H3,(H,30,44)(H,33,40)(H,37,38)(H,42,43)(H4,29,32,34,35,41)/p-2/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=50.6999 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 628.643 g/mol
• logS: -4.41351
• SlogP: -2.8026
• Reactive groups: 1

Topological Properties

• Globularity: 0.094792
• Sterimol/B1: 4.46077
• Sterimol/B2: 4.57732
• Sterimol/B3: 4.92926
• Sterimol/B4: 15.1084
• Sterimol/L: 20.9025

Surface and Volume Properties

• Accessible surface: 997.247
• Positive charged surface: 656.479
• Negative charged surface: 340.767
• Volume: 567.125
• Hydrophobic surface: 487.656
• Hydrophilic surface: 509.591

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• 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