NCID-ZINC04543381

MMsINC code: MMs02391000

• Type: Neutral
• Formula: C₁₈H₂₄N₅O₁₃P
• SMILES: P(OC1C(O)C(OC1CO)N1C=CC(=NC1=O)N)(OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O)(O)=O
• InChI: InChI=1/C18H24N5O13P/c19-9-1-3-22(17(29)20-9)16-13(28)14(7(5-24)34-16)36-37(31,32)33-6-8-11(26)12(27)15(35-8)23-4-2-10(25)21-18(23)30/h1-4,7-8,11-16,24,26-28H,5-6H2,(H,31,32)(H2,19,20,29)(H,21,25,30)/t7-,8+,11-,12-,13-,14+,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=60.8042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 549.386 g/mol
• logS: -0.68882
• SlogP: -4.6848
• Reactive groups: 0

Topological Properties

• Globularity: 0.0849217
• Sterimol/B1: 3.41599
• Sterimol/B2: 3.97864
• Sterimol/B3: 5.49002
• Sterimol/B4: 8.81346
• Sterimol/L: 16.683

Surface and Volume Properties

• Accessible surface: 783.313
• Positive charged surface: 492.77
• Negative charged surface: 290.543
• Volume: 424.5
• Hydrophobic surface: 293.312
• Hydrophilic surface: 490.001

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0