AURORAFEINCHEMIE-ZINC06664752

MMsINC code: MMs00477542

• Type: Neutral
• Formula: C₂₁H₂₇NO₃
• SMILES: O=C1C2C(N(C(=O)C1C(=O)CCCCC)c1ccccc1)CCCC2
• InChI: InChI=1/C21H27NO3/c1-2-3-5-14-18(23)19-20(24)16-12-8-9-13-17(16)22(21(19)25)15-10-6-4-7-11-15/h4,6-7,10-11,16-17,19H,2-3,5,8-9,12-14H2,1H3/t16-,17+,19+/m1/s1

Potential Energy
Epot(MMFF94)=67.3356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.451 g/mol
• logS: -4.82964
• SlogP: 3.9267
• Reactive groups: 1

Topological Properties

• Globularity: 0.0799634
• Sterimol/B1: 3.28846
• Sterimol/B2: 4.24987
• Sterimol/B3: 5.52875
• Sterimol/B4: 5.84258
• Sterimol/L: 16.8347

Surface and Volume Properties

• Accessible surface: 606.724
• Positive charged surface: 411.73
• Negative charged surface: 194.994
• Volume: 345.375
• Hydrophobic surface: 511.815
• Hydrophilic surface: 94.909

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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