NCID-ZINC01610270

MMsINC code: MMs02261117

• Type: Neutral
• Formula: C₁₀H₁₅N₂O₇P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1)(O)(O)=O
• InChI: InChI=1/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=-67.4265 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 306.211 g/mol
• logS: -0.4848
• SlogP: -1.0138
• Reactive groups: 0

Topological Properties

• Globularity: 0.0746701
• Sterimol/B1: 2.02499
• Sterimol/B2: 3.01105
• Sterimol/B3: 3.5891
• Sterimol/B4: 8.22105
• Sterimol/L: 13.3912

Surface and Volume Properties

• Accessible surface: 501.155
• Positive charged surface: 301.247
• Negative charged surface: 199.908
• Volume: 243.25
• Hydrophobic surface: 227.978
• Hydrophilic surface: 273.177

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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