PUBCHEM-ZINC06929637

MMsINC code: MMs03905045

• Type: Neutral
• Formula: C₈H₁₈NO₉P
• SMILES: P(OCC1OC(O)C(NC(O)C)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C8H18NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h3-13H,2H2,1H3,(H2,14,15,16)/t3-,4-,5-,6+,7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=-18.867 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.204 g/mol
• logS: 1.48749
• SlogP: -4.239
• Reactive groups: 0

Topological Properties

• Globularity: 0.0653504
• Sterimol/B1: 2.95523
• Sterimol/B2: 3.42313
• Sterimol/B3: 3.85508
• Sterimol/B4: 5.18675
• Sterimol/L: 15.1511

Surface and Volume Properties

• Accessible surface: 501.071
• Positive charged surface: 334.92
• Negative charged surface: 166.151
• Volume: 236.875
• Hydrophobic surface: 154.688
• Hydrophilic surface: 346.383

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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