ENAMINE-ZINC06785673

MMsINC code: MMs01696329

• Type: Neutral
• Formula: C₂₁H₂₈NO₃+
• SMILES: O(C)c1ccccc1COCC(O)C[NH2+]C1CCCc2c1cccc2
• InChI: InChI=1/C21H27NO3/c1-24-21-12-5-3-8-17(21)14-25-15-18(23)13-22-20-11-6-9-16-7-2-4-10-19(16)20/h2-5,7-8,10,12,18,20,22-23H,6,9,11,13-15H2,1H3/p+1/t18-,20-/m1/s1

Potential Energy
Epot(MMFF94)=67.9349 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.459 g/mol
• logS: -3.76023
• SlogP: 2.57557
• Reactive groups: 0

Topological Properties

• Globularity: 0.0327697
• Sterimol/B1: 2.24858
• Sterimol/B2: 2.92048
• Sterimol/B3: 4.58554
• Sterimol/B4: 6.84583
• Sterimol/L: 19.0789

Surface and Volume Properties

• Accessible surface: 652.961
• Positive charged surface: 480.664
• Negative charged surface: 172.297
• Volume: 357.25
• Hydrophobic surface: 602.364
• Hydrophilic surface: 50.597

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• 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