PUBCHEM-ZINC01538199

MMsINC code: MMs02813977

• Type: Neutral
• Formula: C₁₉H₃₀NO₅P
• SMILES: P(O)(=O)(CC1CCCCC1)CC(O)CNC(C)c1cc(ccc1)C(O)=O
• InChI: InChI=1/C19H30NO5P/c1-14(16-8-5-9-17(10-16)19(22)23)20-11-18(21)13-26(24,25)12-15-6-3-2-4-7-15/h5,8-10,14-15,18,20-21H,2-4,6-7,11-13H2,1H3,(H,22,23)(H,24,25)/t14-,18-/m0/s1

Potential Energy
Epot(MMFF94)=51.8245 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.425 g/mol
• logS: -2.81492
• SlogP: 2.2723
• Reactive groups: 0

Topological Properties

• Globularity: 0.0477625
• Sterimol/B1: 2.12103
• Sterimol/B2: 2.72975
• Sterimol/B3: 5.23183
• Sterimol/B4: 6.02297
• Sterimol/L: 21.817

Surface and Volume Properties

• Accessible surface: 676.465
• Positive charged surface: 460.188
• Negative charged surface: 216.277
• Volume: 370
• Hydrophobic surface: 462.982
• Hydrophilic surface: 213.483

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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