TIMTEC-ZINC05225308

MMsINC code: MMs03948077

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=44.0425 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: 0.0642894
• Sterimol/B1: 2.46604
• Sterimol/B2: 3.95365
• Sterimol/B3: 5.36861
• Sterimol/B4: 12.7338
• Sterimol/L: 23.8966

Surface and Volume Properties

• Accessible surface: 957.248
• Positive charged surface: 548.246
• Negative charged surface: 409.001
• Volume: 530.375
• Hydrophobic surface: 702.661
• Hydrophilic surface: 254.587

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