NCID-ZINC06003689

MMsINC code: MMs02515045

• Type: Neutral
• Formula: C₁₃H₁₄Cl₆FN₂O₈P
• SMILES: ClC(Cl)(Cl)COP(OCC1OC(N2C=C(F)C(=O)NC2=O)CC1O)(OCC(Cl)(Cl)Cl)=O
• InChI: InChI=1/C13H14Cl6FN2O8P/c14-12(15,16)4-28-31(26,29-5-13(17,18)19)27-3-8-7(23)1-9(30-8)22-2-6(20)10(24)21-11(22)25/h2,7-9,23H,1,3-5H2,(H,21,24,25)/t7-,8-,9+/m0/s1

Potential Energy
Epot(MMFF94)=41.701 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.951 g/mol
• logS: -5.95866
• SlogP: 3.6018
• Reactive groups: 0

Topological Properties

• Globularity: 0.115029
• Sterimol/B1: 4.66307
• Sterimol/B2: 4.85196
• Sterimol/B3: 5.05253
• Sterimol/B4: 7.64629
• Sterimol/L: 16.5099

Surface and Volume Properties

• Accessible surface: 737.088
• Positive charged surface: 228.243
• Negative charged surface: 508.845
• Volume: 401.75
• Hydrophobic surface: 187.904
• Hydrophilic surface: 549.184

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 1
• Oprea's lead like rule: 0