ENAMINE-ZINC03446490

MMsINC code: MMs01447783

• Type: Neutral
• Formula: C₂₂H₂₅NO₃
• SMILES: O(C(=O)C(CC)c1ccccc1)CC(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C22H25NO3/c1-2-18(16-9-4-3-5-10-16)22(25)26-15-21(24)23-20-14-8-12-17-11-6-7-13-19(17)20/h3-7,9-11,13,18,20H,2,8,12,14-15H2,1H3,(H,23,24)/t18-,20+/m0/s1

Potential Energy
Epot(MMFF94)=83.0667 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.446 g/mol
• logS: -5.3864
• SlogP: 4.01267
• Reactive groups: 0

Topological Properties

• Globularity: 0.0686959
• Sterimol/B1: 2.42457
• Sterimol/B2: 4.73995
• Sterimol/B3: 5.23142
• Sterimol/B4: 6.52932
• Sterimol/L: 18.4866

Surface and Volume Properties

• Accessible surface: 645.556
• Positive charged surface: 418.141
• Negative charged surface: 227.415
• Volume: 353
• Hydrophobic surface: 559.567
• Hydrophilic surface: 85.989

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