LOPAC-ZINC04490939

MMsINC code: MMs02126458

• Type: Neutral
• Formula: C₉H₁₄N₂O₁₂P₂
• SMILES: P(OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O)(OP(O)(O)=O)(O)=O
• InChI: InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=-91.4932 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.161 g/mol
• logS: 0.55319
• SlogP: -4.4155
• Reactive groups: 0

Topological Properties

• Globularity: 0.0879864
• Sterimol/B1: 2.72651
• Sterimol/B2: 3.384
• Sterimol/B3: 4.76681
• Sterimol/B4: 7.72647
• Sterimol/L: 15.5145

Surface and Volume Properties

• Accessible surface: 580.407
• Positive charged surface: 315.058
• Negative charged surface: 265.349
• Volume: 282
• Hydrophobic surface: 147.603
• Hydrophilic surface: 432.804

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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