PUBCHEM-ZINC03875124

MMsINC code: MMs03082801

• Type: Neutral
• Formula: C₁₀H₁₅N₂O₈P
• SMILES: P(OC1CC(OC1CO)N1C=C(C)C(=O)NC1=O)(O)(O)=O
• InChI: InChI=1/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(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)=-51.3825 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: 0.119639
• Sterimol/B1: 2.59422
• Sterimol/B2: 4.06993
• Sterimol/B3: 5.00327
• Sterimol/B4: 6.18508
• Sterimol/L: 14.6329

Surface and Volume Properties

• Accessible surface: 508.567
• Positive charged surface: 306.352
• Negative charged surface: 202.215
• Volume: 251.875
• Hydrophobic surface: 205.401
• Hydrophilic surface: 303.166

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