IBS-ZINC02139784

MMsINC code: MMs01794623

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=-25.7686 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: 0.0878176
• Sterimol/B1: 3.48522
• Sterimol/B2: 3.59283
• Sterimol/B3: 3.75927
• Sterimol/B4: 4.61232
• Sterimol/L: 14.54

Surface and Volume Properties

• Accessible surface: 470.898
• Positive charged surface: 289.44
• Negative charged surface: 181.459
• Volume: 222.875
• Hydrophobic surface: 127.744
• Hydrophilic surface: 343.154

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