PUBCHEM-ZINC06504937

MMsINC code: MMs03774019

• Type: Neutral
• Formula: C₁₂H₁₉N₂O₆P
• SMILES: [PH](OCC1C(C)C(N2C=C(C)C(=O)NC2=O)CC1O)(O)=O
• InChI: InChI=1/C12H19N2O6P/c1-6-4-14(12(17)13-11(6)16)9-3-10(15)8(7(9)2)5-20-21(18)19/h4,7-10,15,21H,3,5H2,1-2H3,(H,18,19)(H,13,16,17)/t7-,8+,9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=17.8671 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.266 g/mol
• logS: -1.23894
• SlogP: -0.8441
• Reactive groups: 0

Topological Properties

• Globularity: 0.113602
• Sterimol/B1: 2.30497
• Sterimol/B2: 2.78029
• Sterimol/B3: 4.95773
• Sterimol/B4: 5.74585
• Sterimol/L: 16.0743

Surface and Volume Properties

• Accessible surface: 520.766
• Positive charged surface: 312.01
• Negative charged surface: 208.756
• Volume: 269
• Hydrophobic surface: 262.639
• Hydrophilic surface: 258.127

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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