PUBCHEM-ZINC03871086

MMsINC code: MMs03080184

• Type: Neutral
• Formula: C₁₄H₂₆N₃O₉P
• SMILES: P(O)(O)(=O)CCCCCC=1C(=O)NC(=O)NC=1NCC(O)C(O)C(O)CO
• InChI: InChI=1/C14H26N3O9P/c18-7-10(20)11(21)9(19)6-15-12-8(13(22)17-14(23)16-12)4-2-1-3-5-27(24,25)26/h9-11,18-21H,1-7H2,(H2,24,25,26)(H3,15,16,17,22,23)/t9-,10+,11-/m0/s1

Potential Energy
Epot(MMFF94)=-15.4271 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.348 g/mol
• logS: 0.13466
• SlogP: -3.6301
• Reactive groups: 0

Topological Properties

• Globularity: 0.0489853
• Sterimol/B1: 2.49675
• Sterimol/B2: 4.35951
• Sterimol/B3: 5.77241
• Sterimol/B4: 7.35576
• Sterimol/L: 17.6327

Surface and Volume Properties

• Accessible surface: 668.543
• Positive charged surface: 439.983
• Negative charged surface: 228.559
• Volume: 345.875
• Hydrophobic surface: 230.599
• Hydrophilic surface: 437.944

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0