IBS-ZINC02139783

MMsINC code: MMs01794622

• Type: Ionized
• Formula: C₈H₁₅NO₇P-
• SMILES: P(O)(O)(=O)C(CCCCC([NH3+])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)/p-1/t5-,6+/m0/s1

Potential Energy
Epot(MMFF94)=-84.558 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 268.182 g/mol
• logS: 0.09235
• SlogP: -4.8668
• Reactive groups: 0

Topological Properties

• Globularity: 0.0691178
• Sterimol/B1: 2.93067
• Sterimol/B2: 3.27812
• Sterimol/B3: 3.44476
• Sterimol/B4: 4.44853
• Sterimol/L: 14.4991

Surface and Volume Properties

• Accessible surface: 449.007
• Positive charged surface: 254.472
• Negative charged surface: 194.535
• Volume: 214.875
• Hydrophobic surface: 129.248
• Hydrophilic surface: 319.759

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 4
• Basic groups: 1
• 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