PUBCHEM-ZINC02047163

MMsINC code: MMs02865293

• Type: Neutral
• Formula: C₁₂H₁₉N₂O₇P
• SMILES: P(OCc1c[nH+]c(C)c([O-])c1CNC(CC)C(O)=O)(O)(O)=O
• InChI: InChI=1/C12H19N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h4,10,14-15H,3,5-6H2,1-2H3,(H,16,17)(H2,18,19,20)/t10-/m1/s1

Potential Energy
Epot(MMFF94)=-22.6425 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.265 g/mol
• logS: -0.13816
• SlogP: -0.02238
• Reactive groups: 0

Topological Properties

• Globularity: 0.0904841
• Sterimol/B1: 2.80517
• Sterimol/B2: 3.97746
• Sterimol/B3: 5.55348
• Sterimol/B4: 6.52328
• Sterimol/L: 13.9979

Surface and Volume Properties

• Accessible surface: 555.859
• Positive charged surface: 344.544
• Negative charged surface: 211.315
• Volume: 282.5
• Hydrophobic surface: 225.315
• Hydrophilic surface: 330.544

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 1
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1