NCID-ZINC05640547

MMsINC code: MMs02481806

• Type: Neutral
• Formula: C₁₂H₁₈N₃O₆P
• SMILES: P1(OC2CC(OC2CO1)N1C=C(C)C(=O)NC1=O)(=O)N(C)C
• InChI: InChI=1/C12H18N3O6P/c1-7-5-15(12(17)13-11(7)16)10-4-8-9(20-10)6-19-22(18,21-8)14(2)3/h5,8-10H,4,6H2,1-3H3,(H,13,16,17)/t8-,9-,10-,22+/m0/s1

Potential Energy
Epot(MMFF94)=-12.3285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 331.265 g/mol
• logS: -0.64054
• SlogP: -0.4281
• Reactive groups: 0

Topological Properties

• Globularity: 0.148558
• Sterimol/B1: 2.10062
• Sterimol/B2: 4.12866
• Sterimol/B3: 4.26066
• Sterimol/B4: 6.56673
• Sterimol/L: 14.3079

Surface and Volume Properties

• Accessible surface: 511.795
• Positive charged surface: 370.488
• Negative charged surface: 141.307
• Volume: 274.5
• Hydrophobic surface: 341.301
• Hydrophilic surface: 170.494

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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