PUBCHEM-ZINC04097100

MMsINC code: MMs03090256

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=-22.8181 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: 0.0704554
• Sterimol/B1: 2.5762
• Sterimol/B2: 3.25384
• Sterimol/B3: 3.44613
• Sterimol/B4: 5.79515
• Sterimol/L: 15.0824

Surface and Volume Properties

• Accessible surface: 493.95
• Positive charged surface: 306.71
• Negative charged surface: 187.24
• Volume: 230.625
• Hydrophobic surface: 167.038
• Hydrophilic surface: 326.912

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