NCID-ZINC01532628

MMsINC code: MMs02218876

• Type: Neutral
• Formula: C₁₀H₁₅N₂O₈P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1O)(O)(O)=O
• InChI: InChI=1/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m1/s1

Potential Energy
Epot(MMFF94)=-60.071 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.21 g/mol
• logS: -0.08049
• SlogP: -2.043
• Reactive groups: 0

Topological Properties

• Globularity: 0.0632225
• Sterimol/B1: 2.06244
• Sterimol/B2: 2.7186
• Sterimol/B3: 3.61541
• Sterimol/B4: 8.68796
• Sterimol/L: 14.5037

Surface and Volume Properties

• Accessible surface: 520.313
• Positive charged surface: 308.726
• Negative charged surface: 211.587
• Volume: 248.375
• Hydrophobic surface: 205.106
• Hydrophilic surface: 315.207

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1