PUBCHEM-ZINC06072472

MMsINC code: MMs03525307

• Type: Neutral
• Formula: C₉H₁₂ClN₂O₈P
• SMILES: ClC1C(O)C(OC1N1C=CC(=O)NC1=O)COP(O)(O)=O
• InChI: InChI=1/C9H12ClN2O8P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3H2,(H,11,13,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1

Potential Energy
Epot(MMFF94)=-38.3715 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.628 g/mol
• logS: -0.62705
• SlogP: -1.7959
• Reactive groups: 0

Topological Properties

• Globularity: 0.0914653
• Sterimol/B1: 2.9733
• Sterimol/B2: 3.93478
• Sterimol/B3: 4.02432
• Sterimol/B4: 5.89961
• Sterimol/L: 13.3555

Surface and Volume Properties

• Accessible surface: 498.03
• Positive charged surface: 254.761
• Negative charged surface: 243.269
• Volume: 246.875
• Hydrophobic surface: 131.308
• Hydrophilic surface: 366.722

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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