ENAMINE-ZINC03367478

MMsINC code: MMs01399511

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=65.0251 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: 0.0279103
• Sterimol/B1: 2.56357
• Sterimol/B2: 3.4405
• Sterimol/B3: 4.26897
• Sterimol/B4: 6.35961
• Sterimol/L: 23.0445

Surface and Volume Properties

• Accessible surface: 709.469
• Positive charged surface: 485.395
• Negative charged surface: 224.074
• Volume: 385.875
• Hydrophobic surface: 617.392
• Hydrophilic surface: 92.077

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