ENAMINE-ZINC05446734

MMsINC code: MMs01614813

• Type: Neutral
• Formula: C₂₂H₃₀NO₃P
• SMILES: P(OC1CC(CCC1C(C)C)C)(=O)(C(O)c1cccnc1)c1ccccc1
• InChI: InChI=1/C22H30NO3P/c1-16(2)20-12-11-17(3)14-21(20)26-27(25,19-9-5-4-6-10-19)22(24)18-8-7-13-23-15-18/h4-10,13,15-17,20-22,24H,11-12,14H2,1-3H3/t17-,20+,21-,22+,27+/m1/s1

Potential Energy
Epot(MMFF94)=106.569 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.46 g/mol
• logS: -4.5872
• SlogP: 4.1788
• Reactive groups: 0

Topological Properties

• Globularity: 0.118504
• Sterimol/B1: 2.9288
• Sterimol/B2: 3.96269
• Sterimol/B3: 4.5502
• Sterimol/B4: 9.03836
• Sterimol/L: 15.2538

Surface and Volume Properties

• Accessible surface: 624.274
• Positive charged surface: 433.189
• Negative charged surface: 191.085
• Volume: 388
• Hydrophobic surface: 511.126
• Hydrophilic surface: 113.148

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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