PUBCHEM-ZINC04096210

MMsINC code: MMs03089792

• Type: Neutral
• Formula: C₁₆H₂₉O₉P
• SMILES: P(OC1OC(CO)C(O)C(O)C1O)(OC\C=C(/CCC=C(C)C)\C)(O)=O
• InChI: InChI=1/C16H29O9P/c1-10(2)5-4-6-11(3)7-8-23-26(21,22)25-16-15(20)14(19)13(18)12(9-17)24-16/h5,7,12-20H,4,6,8-9H2,1-3H3,(H,21,22)/b11-7+/t12-,13-,14+,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=41.3111 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.373 g/mol
• logS: -1.8937
• SlogP: -0.4576
• Reactive groups: 0

Topological Properties

• Globularity: 0.0643439
• Sterimol/B1: 2.49612
• Sterimol/B2: 4.13851
• Sterimol/B3: 4.22018
• Sterimol/B4: 7.63408
• Sterimol/L: 19.3837

Surface and Volume Properties

• Accessible surface: 701.66
• Positive charged surface: 478.211
• Negative charged surface: 223.449
• Volume: 359.875
• Hydrophobic surface: 413.017
• Hydrophilic surface: 288.643

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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: 0
• Oprea's lead like rule: 0