NCID-ZINC03871788

MMsINC code: MMs02381443

• Type: Neutral
• Formula: C₁₈H₂₄N₅O₈P
• SMILES: P1(OC2C(OC(n3c4ncnc(NC(=O)CCC)c4nc3)C2OC(=O)CCC)CO1)(O)=O
• InChI: InChI=1/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m0/s1

Potential Energy
Epot(MMFF94)=38.1409 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.391 g/mol
• logS: -3.98744
• SlogP: 0.7153
• Reactive groups: 1

Topological Properties

• Globularity: 0.0343057
• Sterimol/B1: 3.53666
• Sterimol/B2: 3.88278
• Sterimol/B3: 5.02491
• Sterimol/B4: 8.54485
• Sterimol/L: 20.9477

Surface and Volume Properties

• Accessible surface: 717.904
• Positive charged surface: 510.186
• Negative charged surface: 207.717
• Volume: 393.5
• Hydrophobic surface: 411.094
• Hydrophilic surface: 306.81

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0