PUBCHEM-ZINC05766290

MMsINC code: MMs03379512

• Type: Neutral
• Formula: C₂₀H₃₁O₄P
• SMILES: P(OC\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C)(O)(O)=O
• InChI: InChI=1/C20H31O4P/c1-16(8-6-9-17(2)13-15-24-25(21,22)23)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13H,7,10,14-15H2,1-5H3,(H2,21,22,23)/b9-6-,12-11+,16-8+,17-13-

Potential Energy
Epot(MMFF94)=16.7701 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.438 g/mol
• logS: -7.18663
• SlogP: 4.5571
• Reactive groups: 0

Topological Properties

• Globularity: 0.14382
• Sterimol/B1: 3.0187
• Sterimol/B2: 3.27641
• Sterimol/B3: 5.78773
• Sterimol/B4: 8.41313
• Sterimol/L: 16.492

Surface and Volume Properties

• Accessible surface: 673.237
• Positive charged surface: 437.687
• Negative charged surface: 235.55
• Volume: 372.875
• Hydrophobic surface: 468.487
• Hydrophilic surface: 204.75

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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