SIAL-ZINC05260715

MMsINC code: MMs03926974

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=-30.3421 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: 0.0763016
• Sterimol/B1: 2.11297
• Sterimol/B2: 6.81276
• Sterimol/B3: 6.84701
• Sterimol/B4: 7.11193
• Sterimol/L: 20.9687

Surface and Volume Properties

• Accessible surface: 860.301
• Positive charged surface: 448.063
• Negative charged surface: 412.238
• Volume: 475.75
• Hydrophobic surface: 382.35
• Hydrophilic surface: 477.951

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