PUBCHEM-ZINC05274032

MMsINC code: MMs03229251

• Type: Neutral
• Formula: C₂₀H₂₇N₄O₁₂P
• SMILES: P(OC1CC(OC1CO)N1C=C(C)C(=O)NC1=O)(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1O)(O)=O
• InChI: InChI=1/C20H27N4O12P/c1-9-5-23(19(29)21-17(9)27)15-3-11(26)14(35-15)8-33-37(31,32)36-12-4-16(34-13(12)7-25)24-6-10(2)18(28)22-20(24)30/h5-6,11-16,25-26H,3-4,7-8H2,1-2H3,(H,31,32)(H,21,27,29)(H,22,28,30)/t11-,12+,13+,14-,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=-4.55041 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 546.426 g/mol
• logS: -1.33058
• SlogP: -2.0872
• Reactive groups: 0

Topological Properties

• Globularity: 0.0650668
• Sterimol/B1: 2.54955
• Sterimol/B2: 2.79544
• Sterimol/B3: 5.18616
• Sterimol/B4: 10.1131
• Sterimol/L: 18.5012

Surface and Volume Properties

• Accessible surface: 811.272
• Positive charged surface: 520.173
• Negative charged surface: 291.099
• Volume: 441.75
• Hydrophobic surface: 416.111
• Hydrophilic surface: 395.161

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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