PUBCHEM-ZINC06593813

MMsINC code: MMs03812294

• Type: Neutral
• Formula: C₁₂H₁₉N₂O₈P
• SMILES: P(OCC1OC(N2C=C(CCC)C(=O)NC2=O)CC1O)(O)(O)=O
• InChI: InChI=1/C12H19N2O8P/c1-2-3-7-5-14(12(17)13-11(7)16)10-4-8(15)9(22-10)6-21-23(18,19)20/h5,8-10,15H,2-4,6H2,1H3,(H,13,16,17)(H2,18,19,20)/t8-,9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=-60.8457 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.264 g/mol
• logS: -1.11093
• SlogP: -1.2628
• Reactive groups: 0

Topological Properties

• Globularity: 0.0757015
• Sterimol/B1: 2.94122
• Sterimol/B2: 3.39901
• Sterimol/B3: 3.52919
• Sterimol/B4: 8.58024
• Sterimol/L: 14.0813

Surface and Volume Properties

• Accessible surface: 577.316
• Positive charged surface: 369.071
• Negative charged surface: 208.245
• Volume: 285.875
• Hydrophobic surface: 248.654
• Hydrophilic surface: 328.662

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