PUBCHEM-ZINC01530031

MMsINC code: MMs02813218

• Type: Neutral
• Formula: C₇H₁₃O₁₀P
• SMILES: P(OCC(O)C(O)C(O)CC(=O)C(O)=O)(O)(O)=O
• InChI: InChI=1/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/t3-,5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=-12.7278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 288.145 g/mol
• logS: 1.22293
• SlogP: -3.848
• Reactive groups: 0

Topological Properties

• Globularity: 0.0526539
• Sterimol/B1: 2.94529
• Sterimol/B2: 3.07612
• Sterimol/B3: 3.81357
• Sterimol/B4: 3.88636
• Sterimol/L: 16.7808

Surface and Volume Properties

• Accessible surface: 473.614
• Positive charged surface: 261.895
• Negative charged surface: 211.719
• Volume: 214.875
• Hydrophobic surface: 82.3044
• Hydrophilic surface: 391.3096

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• 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: 1
• Oprea's lead like rule: 0