IBS-ZINC02139785

MMsINC code: MMs01794626

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=-81.6421 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: 0.0584856
• Sterimol/B1: 2.86268
• Sterimol/B2: 3.30148
• Sterimol/B3: 4.06521
• Sterimol/B4: 4.18448
• Sterimol/L: 14.6935

Surface and Volume Properties

• Accessible surface: 454.361
• Positive charged surface: 253.158
• Negative charged surface: 201.203
• Volume: 216
• Hydrophobic surface: 126.911
• Hydrophilic surface: 327.45

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