PUBCHEM-ZINC06521354

MMsINC code: MMs03779749

• Type: Neutral
• Formula: C₁₁H₁₈N₃O₇P
• SMILES: P(O)(O)(=O)COCC1OC(N2C=C(C)C(=O)NC2=O)CC1N
• InChI: InChI=1/C11H18N3O7P/c1-6-3-14(11(16)13-10(6)15)9-2-7(12)8(21-9)4-20-5-22(17,18)19/h3,7-9H,2,4-5,12H2,1H3,(H,13,15,16)(H2,17,18,19)/t7-,8+,9+/m0/s1

Potential Energy
Epot(MMFF94)=2.09582 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.253 g/mol
• logS: 0.43203
• SlogP: -2.0341
• Reactive groups: 0

Topological Properties

• Globularity: 0.111878
• Sterimol/B1: 2.71043
• Sterimol/B2: 3.97773
• Sterimol/B3: 4.57931
• Sterimol/B4: 6.64711
• Sterimol/L: 14.9194

Surface and Volume Properties

• Accessible surface: 539.044
• Positive charged surface: 350.271
• Negative charged surface: 188.773
• Volume: 273.75
• Hydrophobic surface: 244.118
• Hydrophilic surface: 294.926

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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