SIAL-ZINC05260715

MMsINC code: MMs03926973

• Type: Neutral
• Formula: C₂₀H₂₈N₄O₁₅P₂
• SMILES: P(OC1CC(OC1CO)N1C=C(C)C(=O)NC1=O)(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1OP(O)(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)/t11-,12-,13+,14-,15+,16-/m1/s1

Potential Energy
Epot(MMFF94)=-81.2662 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 626.405 g/mol
• logS: -1.11816
• SlogP: -3.0404
• Reactive groups: 0

Topological Properties

• Globularity: 0.0744004
• Sterimol/B1: 4.37031
• Sterimol/B2: 5.52896
• Sterimol/B3: 5.83986
• Sterimol/B4: 7.89255
• Sterimol/L: 21.5028

Surface and Volume Properties

• Accessible surface: 893.278
• Positive charged surface: 537.236
• Negative charged surface: 356.042
• Volume: 486
• Hydrophobic surface: 395.541
• Hydrophilic surface: 497.737

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 15
• 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: 3
• Oprea's lead like rule: 0