NCID-ZINC06003448

MMsINC code: MMs02514935

• Type: Neutral
• Formula: C₂₄H₃₁N₄O₁₀P
• SMILES: P(OCc1ccc([N+](=O)[O-])cc1)(OCc1ccc([N+](=O)[O-])cc1)(=O)CNC(=O)C(NC(OC(C)(C)C)=O)CC
• InChI: InChI=1/C24H31N4O10P/c1-5-21(26-23(30)38-24(2,3)4)22(29)25-16-39(35,36-14-17-6-10-19(11-7-17)27(31)32)37-15-18-8-12-20(13-9-18)28(33)34/h6-13,21H,5,14-16H2,1-4H3,(H,25,29)(H,26,30)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=130.606 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 566.504 g/mol
• logS: -6.36571
• SlogP: 4.2691
• Reactive groups: 0

Topological Properties

• Globularity: 0.0739117
• Sterimol/B1: 2.48251
• Sterimol/B2: 6.91942
• Sterimol/B3: 8.41994
• Sterimol/B4: 8.99011
• Sterimol/L: 21.8294

Surface and Volume Properties

• Accessible surface: 909.144
• Positive charged surface: 483.255
• Negative charged surface: 425.89
• Volume: 495.5
• Hydrophobic surface: 567.468
• Hydrophilic surface: 341.676

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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