CHEMBRIDGE-ZINC04820423

MMsINC code: MMs00792647

• Type: Neutral
• Formula: C₂₂H₂₇NO₂
• SMILES: O(C(CC)C(=O)NC(C1CCCC1)c1ccccc1)c1ccccc1
• InChI: InChI=1/C22H27NO2/c1-2-20(25-19-15-7-4-8-16-19)22(24)23-21(18-13-9-10-14-18)17-11-5-3-6-12-17/h3-8,11-12,15-16,18,20-21H,2,9-10,13-14H2,1H3,(H,23,24)/t20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=95.0082 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.463 g/mol
• logS: -5.56386
• SlogP: 4.9872
• Reactive groups: 0

Topological Properties

• Globularity: 0.0855216
• Sterimol/B1: 2.5748
• Sterimol/B2: 3.49985
• Sterimol/B3: 4.28075
• Sterimol/B4: 9.49199
• Sterimol/L: 16.5426

Surface and Volume Properties

• Accessible surface: 623.248
• Positive charged surface: 401.333
• Negative charged surface: 221.915
• Volume: 354.5
• Hydrophobic surface: 570.716
• Hydrophilic surface: 52.532

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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