SIAL-ZINC04543703

MMsINC code: MMs03921591

• Type: Neutral
• Formula: C₁₈H₂₄N₅O₉P
• SMILES: P1(OC2C(OC(n3c4N=C(NC(=O)c4nc3)NC(=O)CCC)C2OC(=O)CCC)CO1)(O)=O
• InChI: InChI=1/C18H24N5O9P/c1-3-5-10(24)20-18-21-15-12(16(26)22-18)19-8-23(15)17-14(31-11(25)6-4-2)13-9(30-17)7-29-33(27,28)32-13/h8-9,13-14,17H,3-7H2,1-2H3,(H,27,28)(H2,20,21,22,24,26)/t9-,13-,14+,17-/m0/s1

Potential Energy
Epot(MMFF94)=36.025 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.39 g/mol
• logS: -3.49053
• SlogP: -0.3193
• Reactive groups: 1

Topological Properties

• Globularity: 0.219477
• Sterimol/B1: 2.48595
• Sterimol/B2: 4.41632
• Sterimol/B3: 5.23213
• Sterimol/B4: 10.1938
• Sterimol/L: 15.6056

Surface and Volume Properties

• Accessible surface: 691.088
• Positive charged surface: 461.619
• Negative charged surface: 229.469
• Volume: 397.875
• Hydrophobic surface: 373.862
• Hydrophilic surface: 317.226

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