PUBCHEM-ZINC06090960

MMsINC code: MMs03536917

• Type: Neutral
• Formula: C₁₂H₁₄F₃N₂O₈P
• SMILES: P(OCC1OC(N2C=C(\C=C\C(F)(F)F)C(=O)NC2=O)CC1O)(O)(O)=O
• InChI: InChI=1/C12H14F3N2O8P/c13-12(14,15)2-1-6-4-17(11(20)16-10(6)19)9-3-7(18)8(25-9)5-24-26(21,22)23/h1-2,4,7-9,18H,3,5H2,(H,16,19,20)(H2,21,22,23)/b2-1+/t7-,8+,9+/m0/s1

Potential Energy
Epot(MMFF94)=-25.4951 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.218 g/mol
• logS: -1.66194
• SlogP: -0.5245
• Reactive groups: 0

Topological Properties

• Globularity: 0.0806487
• Sterimol/B1: 2.87064
• Sterimol/B2: 4.99206
• Sterimol/B3: 5.02376
• Sterimol/B4: 5.58915
• Sterimol/L: 17.8123

Surface and Volume Properties

• Accessible surface: 586.027
• Positive charged surface: 286.57
• Negative charged surface: 299.456
• Volume: 288.625
• Hydrophobic surface: 162.588
• Hydrophilic surface: 423.439

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