SIAL-ZINC05260460

MMsINC code: MMs03926920

• Type: Neutral
• Formula: C₁₁H₁₇N₂O₈P
• SMILES: P(OCC1OC(N2C=C(CC=C2)C(=O)N)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C11H17N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1,3-4,7-9,11,14-15H,2,5H2,(H2,12,16)(H2,17,18,19)/t7-,8+,9-,11+/m0/s1

Potential Energy
Epot(MMFF94)=13.4089 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.237 g/mol
• logS: 0.29535
• SlogP: -2.9392
• Reactive groups: 0

Topological Properties

• Globularity: 0.0773899
• Sterimol/B1: 2.67753
• Sterimol/B2: 3.01356
• Sterimol/B3: 4.29984
• Sterimol/B4: 6.60366
• Sterimol/L: 15.6224

Surface and Volume Properties

• Accessible surface: 533.204
• Positive charged surface: 343.715
• Negative charged surface: 189.489
• Volume: 267.25
• Hydrophobic surface: 176.058
• Hydrophilic surface: 357.146

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1