SIAL-ZINC05260710

MMsINC code: MMs03926972

• Type: Ionized
• Formula: C₂₀H₂₅N₄O₁₅P₂-3
• SMILES: P(OC1CC(OC1COP(OC1CC(OC1CO)N1C=C(C)C(=O)NC1=O)(=O)[O-])N1C=C(C)C(=O)NC1=O)(=O)([O-])[O-]
• InChI: InChI=1/C20H28N4O15P2/c1-9-5-23(19(28)21-17(9)26)15-3-11(13(7-25)36-15)39-41(33,34)35-8-14-12(38-40(30,31)32)4-16(37-14)24-6-10(2)18(27)22-20(24)29/h5-6,11-16,25H,3-4,7-8H2,1-2H3,(H,33,34)(H,21,26,28)(H,22,27,29)(H2,30,31,32)/p-3/t11-,12+,13-,14+,15+,16+/m0/s1

Potential Energy
Epot(MMFF94)=-32.4565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 623.381 g/mol
• logS: -1.33272
• SlogP: -4.9364
• Reactive groups: 0

Topological Properties

• Globularity: 0.0614882
• Sterimol/B1: 4.47908
• Sterimol/B2: 4.8432
• Sterimol/B3: 5.39534
• Sterimol/B4: 8.04197
• Sterimol/L: 21.3884

Surface and Volume Properties

• Accessible surface: 851.409
• Positive charged surface: 441.172
• Negative charged surface: 410.237
• Volume: 477.25
• Hydrophobic surface: 380.791
• Hydrophilic surface: 470.618

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 10
• Acid groups: 5
• 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