PUBCHEM-ZINC05411800

MMsINC code: MMs03260574

• Type: Neutral
• Formula: C₂₀H₃₁O₅P
• SMILES: P(OC\C=C(\C=C\C=C(\C=C/C12OC1(CCCC2(C)C)C)/C)/C)(O)(O)=O
• InChI: InChI=1/C20H31O5P/c1-16(8-6-9-17(2)11-15-24-26(21,22)23)10-14-20-18(3,4)12-7-13-19(20,5)25-20/h6,8-11,14H,7,12-13,15H2,1-5H3,(H2,21,22,23)/b9-6+,14-10-,16-8+,17-11-/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=33.4232 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.437 g/mol
• logS: -5.09161
• SlogP: 3.7683
• Reactive groups: 1

Topological Properties

• Globularity: 0.154859
• Sterimol/B1: 2.13707
• Sterimol/B2: 2.99802
• Sterimol/B3: 6.01877
• Sterimol/B4: 8.36593
• Sterimol/L: 16.4189

Surface and Volume Properties

• Accessible surface: 657.809
• Positive charged surface: 406.242
• Negative charged surface: 251.567
• Volume: 375.25
• Hydrophobic surface: 460.189
• Hydrophilic surface: 197.62

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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