NCID-ZINC05833207

MMsINC code: MMs02504070

• Type: Neutral
• Formula: C₁₇H₂₄FN₂O₁₀P
• SMILES: P1(OC(OC(=O)C(C)(C)C)CCO1)(OCC1OC(N2C=C(F)C(=O)NC2=O)CC1O)=O
• InChI: InChI=1/C17H24FN2O10P/c1-17(2,3)15(23)29-13-4-5-26-31(25,30-13)27-8-11-10(21)6-12(28-11)20-7-9(18)14(22)19-16(20)24/h7,10-13,21H,4-6,8H2,1-3H3,(H,19,22,24)/t10-,11-,12-,13+,31-/m1/s1

Potential Energy
Epot(MMFF94)=24.0993 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.355 g/mol
• logS: -2.39532
• SlogP: 0.3407
• Reactive groups: 0

Topological Properties

• Globularity: 0.114369
• Sterimol/B1: 2.32575
• Sterimol/B2: 4.99194
• Sterimol/B3: 6.0882
• Sterimol/B4: 6.87172
• Sterimol/L: 17.6094

Surface and Volume Properties

• Accessible surface: 719.883
• Positive charged surface: 460.251
• Negative charged surface: 259.632
• Volume: 379.125
• Hydrophobic surface: 430.395
• Hydrophilic surface: 289.488

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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