PUBCHEM-ZINC03870237

MMsINC code: MMs03079385

• Type: Neutral
• Formula: C₇H₁₁O₈P
• SMILES: P(OC1C=C(CC(O)C1O)C(O)=O)(O)(O)=O
• InChI: InChI=1/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=-41.3773 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 254.131 g/mol
• logS: 0.68749
• SlogP: -2.4694
• Reactive groups: 0

Topological Properties

• Globularity: 0.128033
• Sterimol/B1: 3.33199
• Sterimol/B2: 3.48839
• Sterimol/B3: 3.69583
• Sterimol/B4: 5.39408
• Sterimol/L: 12.3232

Surface and Volume Properties

• Accessible surface: 418.016
• Positive charged surface: 243.618
• Negative charged surface: 174.397
• Volume: 188.5
• Hydrophobic surface: 82.3366
• Hydrophilic surface: 335.6794

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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