IBS-ZINC02139900

MMsINC code: MMs01794681

• Type: Neutral
• Formula: C₁₅H₂₄NO₄P
• SMILES: P(O)(=O)(CCc1ccccc1)CCCCCC(N)C(O)=O
• InChI: InChI=1/C15H24NO4P/c16-14(15(17)18)9-5-2-6-11-21(19,20)12-10-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12,16H2,(H,17,18)(H,19,20)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=39.6754 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.334 g/mol
• logS: -1.33529
• SlogP: 1.40157
• Reactive groups: 0

Topological Properties

• Globularity: 0.0326133
• Sterimol/B1: 2.66227
• Sterimol/B2: 3.16843
• Sterimol/B3: 4.71859
• Sterimol/B4: 4.90725
• Sterimol/L: 20.0762

Surface and Volume Properties

• Accessible surface: 610.755
• Positive charged surface: 388.497
• Negative charged surface: 222.258
• Volume: 304.75
• Hydrophobic surface: 396.94
• Hydrophilic surface: 213.815

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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