PUBCHEM-ZINC06504935

MMsINC code: MMs03774015

• Type: Neutral
• Formula: C₁₀H₁₄FN₂O₇P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1F)(O)(O)=O
• InChI: InChI=1/C10H14FN2O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=-60.7775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.201 g/mol
• logS: -0.60672
• SlogP: -0.6459
• Reactive groups: 0

Topological Properties

• Globularity: 0.106709
• Sterimol/B1: 2.73717
• Sterimol/B2: 3.89555
• Sterimol/B3: 4.98268
• Sterimol/B4: 5.41141
• Sterimol/L: 15.2241

Surface and Volume Properties

• Accessible surface: 512.735
• Positive charged surface: 292.07
• Negative charged surface: 220.665
• Volume: 247
• Hydrophobic surface: 216.653
• Hydrophilic surface: 296.082

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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