NCID-ZINC01730891

MMsINC code: MMs02353763

• Type: Neutral
• Formula: C₁₉H₂₉O₄P
• SMILES: P(O)(O)(=O)C=1CCC2(C3C(C4CCC(O)C4(CC3)C)CC=C2C=1)C
• InChI: InChI=1/C19H29O4P/c1-18-9-7-13(24(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,11,14-17,20H,4-10H2,1-2H3,(H2,21,22,23)/t14-,15+,16-,17-,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=50.7976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.411 g/mol
• logS: -3.51935
• SlogP: 2.9114
• Reactive groups: 0

Topological Properties

• Globularity: 0.1017
• Sterimol/B1: 2.18555
• Sterimol/B2: 4.04205
• Sterimol/B3: 4.50867
• Sterimol/B4: 5.61817
• Sterimol/L: 15.4722

Surface and Volume Properties

• Accessible surface: 540.243
• Positive charged surface: 365.515
• Negative charged surface: 174.728
• Volume: 332.75
• Hydrophobic surface: 326.575
• Hydrophilic surface: 213.668

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 1