TIMTEC-ZINC05225322

MMsINC code: MMs03948080

• Type: Neutral
• Formula: C₂₇H₂₇ClN₅O₉P
• SMILES: Clc1ccc(OP(OC2OC(n3c4N=CNC(NC(=O)c5ccccc5)c4nc3)CC2OC(=O)CCC(=O)C)(O)=O)cc1
• InChI: InChI=1/C27H27ClN5O9P/c1-16(34)7-12-22(35)39-20-13-21(40-27(20)42-43(37,38)41-19-10-8-18(28)9-11-19)33-15-31-23-24(29-14-30-25(23)33)32-26(36)17-5-3-2-4-6-17/h2-6,8-11,14-15,20-21,24,27H,7,12-13H2,1H3,(H,29,30)(H,32,36)(H,37,38)/t20-,21-,24+,27+/m0/s1

Potential Energy
Epot(MMFF94)=55.1264 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 631.966 g/mol
• logS: -5.61605
• SlogP: 3.0709
• Reactive groups: 1

Topological Properties

• Globularity: 0.100581
• Sterimol/B1: 2.34092
• Sterimol/B2: 2.55281
• Sterimol/B3: 7.51231
• Sterimol/B4: 14.2163
• Sterimol/L: 20.6326

Surface and Volume Properties

• Accessible surface: 943.587
• Positive charged surface: 517.71
• Negative charged surface: 425.877
• Volume: 531.875
• Hydrophobic surface: 682.317
• Hydrophilic surface: 261.27

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0