NCID-ZINC05479747

MMsINC code: MMs02465365

• Type: Neutral
• Formula: C₁₈H₂₉N₄O₈P
• SMILES: P(OCC1OC(n2c3NC=NC(=O)c3nc2)C(O)C1O)(OCCCC)(OCCCC)=O
• InChI: InChI=1/C18H29N4O8P/c1-3-5-7-27-31(26,28-8-6-4-2)29-9-12-14(23)15(24)18(30-12)22-11-21-13-16(22)19-10-20-17(13)25/h10-12,14-15,18,23-24H,3-9H2,1-2H3,(H,19,20,25)/t12-,14-,15+,18-/m1/s1

Potential Energy
Epot(MMFF94)=80.0285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.424 g/mol
• logS: -3.18107
• SlogP: 0.8797
• Reactive groups: 0

Topological Properties

• Globularity: 0.0543438
• Sterimol/B1: 2.23036
• Sterimol/B2: 3.20734
• Sterimol/B3: 5.17063
• Sterimol/B4: 11.8702
• Sterimol/L: 18.6969

Surface and Volume Properties

• Accessible surface: 780.437
• Positive charged surface: 553.003
• Negative charged surface: 227.433
• Volume: 407.875
• Hydrophobic surface: 454.159
• Hydrophilic surface: 326.278

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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