PUBCHEM-ZINC03645281

MMsINC code: MMs03032631

• Type: Neutral
• Formula: C₁₃H₂₄N₃O₇P
• SMILES: [PH](=O)(CCC(N)C(=O)N(C(C(O)=O)C)C(=O)C(NC(=O)C)C)CO
• InChI: InChI=1/C13H24N3O7P/c1-7(15-9(3)18)11(19)16(8(2)13(21)22)12(20)10(14)4-5-24(23)6-17/h7-8,10,17,24H,4-6,14H2,1-3H3,(H,15,18)(H,21,22)/t7-,8-,10+/m0/s1

Potential Energy
Epot(MMFF94)=108.396 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.323 g/mol
• logS: -0.39376
• SlogP: -2.504
• Reactive groups: 0

Topological Properties

• Globularity: 0.15444
• Sterimol/B1: 2.7276
• Sterimol/B2: 3.5469
• Sterimol/B3: 6.06208
• Sterimol/B4: 6.27798
• Sterimol/L: 17.4782

Surface and Volume Properties

• Accessible surface: 608.753
• Positive charged surface: 372.801
• Negative charged surface: 235.952
• Volume: 317.125
• Hydrophobic surface: 292.118
• Hydrophilic surface: 316.635

Pharmacophoric Properties

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