IBS-ZINC02129742

MMsINC code: MMs01792423

• Type: Neutral
• Formula: C₁₁H₁₉N₃O₉P+
• SMILES: P(OCC1OC([n+]2c[nH]c(C(OCC)=O)c2N)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C11H18N3O9P/c1-2-21-11(17)6-9(12)14(4-13-6)10-8(16)7(15)5(23-10)3-22-24(18,19)20/h4-5,7-8,10,15-16H,2-3H2,1H3,(H4,12,17,18,19,20)/p+1/t5-,7-,8-,10-/m0/s1

Potential Energy
Epot(MMFF94)=-7.22993 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.259 g/mol
• logS: -0.10489
• SlogP: -3.1851
• Reactive groups: 0

Topological Properties

• Globularity: 0.0465368
• Sterimol/B1: 2.75876
• Sterimol/B2: 3.19628
• Sterimol/B3: 3.98449
• Sterimol/B4: 7.13925
• Sterimol/L: 18.3797

Surface and Volume Properties

• Accessible surface: 592.055
• Positive charged surface: 416.13
• Negative charged surface: 175.925
• Volume: 290.375
• Hydrophobic surface: 197.164
• Hydrophilic surface: 394.891

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 3
• 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