PUBCHEM-ZINC06524812

MMsINC code: MMs03782859

• Type: Neutral
• Formula: C₉H₁₃N₂O₈P
• SMILES: P(OC1CC(OC1CO)N1C=CC(=O)NC1=O)(O)(O)=O
• InChI: InChI=1/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

Potential Energy
Epot(MMFF94)=-57.5742 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.183 g/mol
• logS: -0.06354
• SlogP: -2.4331
• Reactive groups: 0

Topological Properties

• Globularity: 0.147218
• Sterimol/B1: 3.19733
• Sterimol/B2: 4.14727
• Sterimol/B3: 4.37563
• Sterimol/B4: 6.09766
• Sterimol/L: 14.2634

Surface and Volume Properties

• Accessible surface: 477.757
• Positive charged surface: 278.343
• Negative charged surface: 199.414
• Volume: 233.25
• Hydrophobic surface: 169.425
• Hydrophilic surface: 308.332

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