NCID-ZINC04897192

MMsINC code: MMs02414225

• Type: Neutral
• Formula: C₁₈H₂₁F₂N₄O₁₂P
• SMILES: P(OCC1OC(N2C=C(F)C(=O)NC2=O)CC1O)(OCC1OC(N2C=C(F)C(=O)NC2=O)CC1O)(O)=O
• InChI: InChI=1/C18H21F2N4O12P/c19-7-3-23(17(29)21-15(7)27)13-1-9(25)11(35-13)5-33-37(31,32)34-6-12-10(26)2-14(36-12)24-4-8(20)16(28)22-18(24)30/h3-4,9-14,25-26H,1-2,5-6H2,(H,31,32)(H,21,27,29)(H,22,28,30)/t9-,10-,11-,12+,13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=10.7409 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.352 g/mol
• logS: -2.07516
• SlogP: -2.0552
• Reactive groups: 0

Topological Properties

• Globularity: 0.0525111
• Sterimol/B1: 3.60123
• Sterimol/B2: 4.4539
• Sterimol/B3: 4.61829
• Sterimol/B4: 7.9021
• Sterimol/L: 17.1801

Surface and Volume Properties

• Accessible surface: 776.097
• Positive charged surface: 452.111
• Negative charged surface: 323.986
• Volume: 414.375
• Hydrophobic surface: 364.133
• Hydrophilic surface: 411.964

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0