ENAMINE-ZINC03367485

MMsINC code: MMs01399516

• Type: Neutral
• Formula: C₂₃H₃₀NO₃+
• SMILES: O(CC(O)C[NH2+]C1CCCc2c1cccc2)c1ccc(cc1)CCC(=O)C
• InChI: InChI=1/C23H29NO3/c1-17(25)9-10-18-11-13-21(14-12-18)27-16-20(26)15-24-23-8-4-6-19-5-2-3-7-22(19)23/h2-3,5,7,11-14,20,23-24,26H,4,6,8-10,15-16H2,1H3/p+1/t20-,23+/m0/s1

Potential Energy
Epot(MMFF94)=65.0389 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.497 g/mol
• logS: -3.89969
• SlogP: 2.68434
• Reactive groups: 1

Topological Properties

• Globularity: 0.0289559
• Sterimol/B1: 2.52933
• Sterimol/B2: 4.28709
• Sterimol/B3: 4.88362
• Sterimol/B4: 5.73681
• Sterimol/L: 23.1594

Surface and Volume Properties

• Accessible surface: 709.367
• Positive charged surface: 486.875
• Negative charged surface: 222.492
• Volume: 384.875
• Hydrophobic surface: 617.741
• Hydrophilic surface: 91.626

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