NCID-ZINC05843675

MMsINC code: MMs02506206

• Type: Neutral
• Formula: C₁₆H₂₅O₇P
• SMILES: P(OC1CC2C(\C=C\CCCC(OC(=O)\C=C\C2O)C)C1)(O)(O)=O
• InChI: InChI=1/C16H25O7P/c1-11-5-3-2-4-6-12-9-13(23-24(19,20)21)10-14(12)15(17)7-8-16(18)22-11/h4,6-8,11-15,17H,2-3,5,9-10H2,1H3,(H2,19,20,21)/b6-4+,8-7+/t11-,12-,13+,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=81.8421 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.343 g/mol
• logS: -1.853
• SlogP: 1.0092
• Reactive groups: 0

Topological Properties

• Globularity: 0.115398
• Sterimol/B1: 2.20982
• Sterimol/B2: 5.03513
• Sterimol/B3: 5.32266
• Sterimol/B4: 5.56404
• Sterimol/L: 15.1057

Surface and Volume Properties

• Accessible surface: 556.132
• Positive charged surface: 352.816
• Negative charged surface: 203.316
• Volume: 318.625
• Hydrophobic surface: 296.822
• Hydrophilic surface: 259.31

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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