PUBCHEM-ZINC03870128

MMsINC code: MMs03079268

• Type: Neutral
• Formula: C₁₀H₁₃N₂O₁₁P
• SMILES: P(OCC1OC(N2C(=CC(=O)NC2=O)C(O)=O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6+,7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=20.9393 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.191 g/mol
• logS: 0.04613
• SlogP: -4.0075
• Reactive groups: 0

Topological Properties

• Globularity: 0.240783
• Sterimol/B1: 3.29791
• Sterimol/B2: 4.03775
• Sterimol/B3: 5.00441
• Sterimol/B4: 6.57385
• Sterimol/L: 12.8452

Surface and Volume Properties

• Accessible surface: 527.008
• Positive charged surface: 311.868
• Negative charged surface: 215.14
• Volume: 258.5
• Hydrophobic surface: 103.674
• Hydrophilic surface: 423.334

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0