NCID-ZINC05080487

MMsINC code: MMs02437145

• Type: Neutral
• Formula: C₂₇H₃₉N₅O₇
• SMILES: O(C(=O)CCC)C1C(OC(=O)CCC)C(n2c3ncnc(NC(=O)CCC)c3nc2)CC1COC(=O)CCC
• InChI: InChI=1/C27H39N5O7/c1-5-9-19(33)31-26-23-27(29-15-28-26)32(16-30-23)18-13-17(14-37-20(34)10-6-2)24(38-21(35)11-7-3)25(18)39-22(36)12-8-4/h15-18,24-25H,5-14H2,1-4H3,(H,28,29,31,33)/t17-,18-,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=71.3391 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 545.637 g/mol
• logS: -6.42815
• SlogP: 3.9885
• Reactive groups: 1

Topological Properties

• Globularity: 0.0675523
• Sterimol/B1: 3.67586
• Sterimol/B2: 5.60868
• Sterimol/B3: 8.70389
• Sterimol/B4: 9.94664
• Sterimol/L: 20.8266

Surface and Volume Properties

• Accessible surface: 936.129
• Positive charged surface: 698.695
• Negative charged surface: 237.434
• Volume: 526.375
• Hydrophobic surface: 643.727
• Hydrophilic surface: 292.402

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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