PUBCHEM-ZINC03870886

MMsINC code: MMs03080006

• Type: Neutral
• Formula: C₁₀H₁₆N₂O₁₁P₂
• SMILES: P(OC1CC(OC1COP(O)(O)=O)N1C=C(C)C(=O)NC1=O)(O)(O)=O
• InChI: InChI=1/C10H16N2O11P2/c1-5-3-12(10(14)11-9(5)13)8-2-6(23-25(18,19)20)7(22-8)4-21-24(15,16)17/h3,6-8H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/t6-,7+,8-/m1/s1

Potential Energy
Epot(MMFF94)=-124.28 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.189 g/mol
• logS: 0.13193
• SlogP: -2.9962
• Reactive groups: 0

Topological Properties

• Globularity: 0.110407
• Sterimol/B1: 2.8432
• Sterimol/B2: 4.96646
• Sterimol/B3: 6.17112
• Sterimol/B4: 6.5906
• Sterimol/L: 14.9794

Surface and Volume Properties

• Accessible surface: 595.134
• Positive charged surface: 323.68
• Negative charged surface: 271.454
• Volume: 291.5
• Hydrophobic surface: 189.754
• Hydrophilic surface: 405.38

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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