PUBCHEM-ZINC06521267

MMsINC code: MMs03779663

• Type: Neutral
• Formula: C₁₁H₁₇N₂O₆P
• SMILES: P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1)(O)(=O)C
• InChI: InChI=1/C11H17N2O6P/c1-7-5-13(11(15)12-10(7)14)9-4-3-8(19-9)6-18-20(2,16)17/h5,8-9H,3-4,6H2,1-2H3,(H,16,17)(H,12,14,15)/t8-,9+/m0/s1

Potential Energy
Epot(MMFF94)=-7.78055 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.239 g/mol
• logS: -0.57542
• SlogP: -0.2913
• Reactive groups: 0

Topological Properties

• Globularity: 0.106258
• Sterimol/B1: 2.52976
• Sterimol/B2: 3.16687
• Sterimol/B3: 5.07504
• Sterimol/B4: 6.26165
• Sterimol/L: 15.2228

Surface and Volume Properties

• Accessible surface: 525.776
• Positive charged surface: 330.689
• Negative charged surface: 195.087
• Volume: 256.125
• Hydrophobic surface: 306.25
• Hydrophilic surface: 219.526

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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