PUBCHEM-ZINC02002607

MMsINC code: MMs02844396

• Type: Neutral
• Formula: C₉H₁₈NO₈P
• SMILES: P(OCC(C(O)C(=O)NCCC(O)=O)(C)C)(O)(O)=O
• InChI: InChI=1/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m1/s1

Potential Energy
Epot(MMFF94)=-36.8928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 299.216 g/mol
• logS: 0.37132
• SlogP: -1.9965
• Reactive groups: 0

Topological Properties

• Globularity: 0.136502
• Sterimol/B1: 2.35005
• Sterimol/B2: 3.01679
• Sterimol/B3: 4.69034
• Sterimol/B4: 7.07011
• Sterimol/L: 14.3882

Surface and Volume Properties

• Accessible surface: 506.32
• Positive charged surface: 299.111
• Negative charged surface: 207.209
• Volume: 246
• Hydrophobic surface: 163.605
• Hydrophilic surface: 342.715

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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