ENAMINE-ZINC04846538

MMsINC code: MMs01557379

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=90.1679 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: 0.0574942
• Sterimol/B1: 2.83487
• Sterimol/B2: 4.80453
• Sterimol/B3: 5.08276
• Sterimol/B4: 6.09096
• Sterimol/L: 18.1926

Surface and Volume Properties

• Accessible surface: 651.187
• Positive charged surface: 398.843
• Negative charged surface: 252.344
• Volume: 355.125
• Hydrophobic surface: 572.18
• Hydrophilic surface: 79.007

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