SIAL-ZINC05273957

MMsINC code: MMs03927404

• Type: Neutral
• Formula: C₁₂H₂₃O₁₄P
• SMILES: P(OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=41.8872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.276 g/mol
• logS: 1.75514
• SlogP: -6.3504
• Reactive groups: 0

Topological Properties

• Globularity: 0.248907
• Sterimol/B1: 3.30463
• Sterimol/B2: 5.08001
• Sterimol/B3: 6.96068
• Sterimol/B4: 6.98516
• Sterimol/L: 14.1855

Surface and Volume Properties

• Accessible surface: 608.331
• Positive charged surface: 415.88
• Negative charged surface: 192.451
• Volume: 320.875
• Hydrophobic surface: 163.807
• Hydrophilic surface: 444.524

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0