NCID-ZINC01578903

MMsINC code: MMs02236792

• Type: Neutral
• Formula: C₁₀H₁₃N₂O₇P
• SMILES: P1(OC2CC(OC2CO1)N1C=C(C)C(=O)NC1=O)(O)=O
• InChI: InChI=1/C10H13N2O7P/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14)/t6-,7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=-28.1858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.195 g/mol
• logS: -0.77705
• SlogP: -0.9974
• Reactive groups: 0

Topological Properties

• Globularity: 0.0746733
• Sterimol/B1: 3.10928
• Sterimol/B2: 3.16686
• Sterimol/B3: 3.84941
• Sterimol/B4: 5.39909
• Sterimol/L: 14.6553

Surface and Volume Properties

• Accessible surface: 466.109
• Positive charged surface: 279.04
• Negative charged surface: 187.068
• Volume: 234.625
• Hydrophobic surface: 235.447
• Hydrophilic surface: 230.662

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1