PUBCHEM-ZINC03870072

MMsINC code: MMs03079209

• Type: Neutral
• Formula: C₈H₁₆NO₉P
• SMILES: P(OCC1OC(O)C(NC(=O)C)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6+,7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=-8.49319 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.188 g/mol
• logS: 1.0799
• SlogP: -4.0308
• Reactive groups: 0

Topological Properties

• Globularity: 0.0640353
• Sterimol/B1: 2.83402
• Sterimol/B2: 3.37254
• Sterimol/B3: 3.54967
• Sterimol/B4: 5.67411
• Sterimol/L: 15.0473

Surface and Volume Properties

• Accessible surface: 497.023
• Positive charged surface: 316.737
• Negative charged surface: 180.286
• Volume: 231.125
• Hydrophobic surface: 170.777
• Hydrophilic surface: 326.246

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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