PUBCHEM-ZINC03871262

MMsINC code: MMs03080335

• Type: Neutral
• Formula: C₁₆H₂₈N₇O₇P
• SMILES: P(OCC1OC(n2c3ncnc(N)c3nc2NCCCCCCN)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C16H28N7O7P/c17-5-3-1-2-4-6-19-16-22-10-13(18)20-8-21-14(10)23(16)15-12(25)11(24)9(30-15)7-29-31(26,27)28/h8-9,11-12,15,24-25H,1-7,17H2,(H,19,22)(H2,18,20,21)(H2,26,27,28)/t9-,11+,12-,15-/m0/s1

Potential Energy
Epot(MMFF94)=-9.47448 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 461.416 g/mol
• logS: -1.6469
• SlogP: -1.9067
• Reactive groups: 0

Topological Properties

• Globularity: 0.0811701
• Sterimol/B1: 4.07281
• Sterimol/B2: 5.06973
• Sterimol/B3: 5.19326
• Sterimol/B4: 8.67261
• Sterimol/L: 21.0326

Surface and Volume Properties

• Accessible surface: 770.765
• Positive charged surface: 590.601
• Negative charged surface: 180.163
• Volume: 393.625
• Hydrophobic surface: 303.137
• Hydrophilic surface: 467.628

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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