ENAMINE-ZINC04846537

MMsINC code: MMs01557378

• Type: Neutral
• Formula: C₂₂H₂₅NO₃
• SMILES: O(C(=O)c1cc(C)c(cc1)C)C(C(=O)NC1CCCc2c1cccc2)C
• InChI: InChI=1/C22H25NO3/c1-14-11-12-18(13-15(14)2)22(25)26-16(3)21(24)23-20-10-6-8-17-7-4-5-9-19(17)20/h4-5,7,9,11-13,16,20H,6,8,10H2,1-3H3,(H,23,24)/t16-,20-/m0/s1

Potential Energy
Epot(MMFF94)=89.89 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.446 g/mol
• logS: -5.88299
• SlogP: 4.13801
• Reactive groups: 0

Topological Properties

• Globularity: 0.0513685
• Sterimol/B1: 2.95346
• Sterimol/B2: 3.72465
• Sterimol/B3: 5.30668
• Sterimol/B4: 5.76113
• Sterimol/L: 18.2856

Surface and Volume Properties

• Accessible surface: 642.829
• Positive charged surface: 397.453
• Negative charged surface: 245.375
• Volume: 356.75
• Hydrophobic surface: 560.145
• Hydrophilic surface: 82.684

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