IBS-ZINC02139781

MMsINC code: MMs01794619

• Type: Neutral
• Formula: C₈H₁₆NO₇P
• SMILES: P(O)(O)(=O)C(CCCCC(N)C(O)=O)C(O)=O
• InChI: InChI=1/C8H16NO7P/c9-5(7(10)11)3-1-2-4-6(8(12)13)17(14,15)16/h5-6H,1-4,9H2,(H,10,11)(H,12,13)(H2,14,15,16)/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=-22.9888 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 269.19 g/mol
• logS: 0.58886
• SlogP: -1.4806
• Reactive groups: 0

Topological Properties

• Globularity: 0.0548569
• Sterimol/B1: 3.02433
• Sterimol/B2: 3.39026
• Sterimol/B3: 3.80652
• Sterimol/B4: 4.5866
• Sterimol/L: 14.4568

Surface and Volume Properties

• Accessible surface: 465.658
• Positive charged surface: 280.915
• Negative charged surface: 184.743
• Volume: 219.25
• Hydrophobic surface: 124.567
• Hydrophilic surface: 341.091

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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