PUBCHEM-ZINC05356935

MMsINC code: MMs03247317

• Type: Neutral
• Formula: C₉H₁₈NO₈P
• SMILES: P(O)(O)(=O)C(CNC(=O)C(O)C(CO)(C)C)C(O)=O
• InChI: InChI=1/C9H18NO8P/c1-9(2,4-11)6(12)7(13)10-3-5(8(14)15)19(16,17)18/h5-6,11-12H,3-4H2,1-2H3,(H,10,13)(H,14,15)(H2,16,17,18)/t5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=-21.6729 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 299.216 g/mol
• logS: 0.71034
• SlogP: -2.9573
• Reactive groups: 0

Topological Properties

• Globularity: 0.142235
• Sterimol/B1: 2.42175
• Sterimol/B2: 3.2606
• Sterimol/B3: 4.70775
• Sterimol/B4: 5.2534
• Sterimol/L: 12.8602

Surface and Volume Properties

• Accessible surface: 473.576
• Positive charged surface: 288.776
• Negative charged surface: 184.8
• Volume: 243.25
• Hydrophobic surface: 141.024
• Hydrophilic surface: 332.552

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: 1
• Oprea's lead like rule: 0