ACROSORGANICS-ZINC03871838

MMsINC code: MMs00016178

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCCC)C=O
• InChI: InChI=1/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=56.1063 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.47 g/mol
• logS: -4.93179
• SlogP: 3.4678
• Reactive groups: 1

Topological Properties

• Globularity: 0.0848791
• Sterimol/B1: 2.28971
• Sterimol/B2: 2.73615
• Sterimol/B3: 6.27106
• Sterimol/B4: 9.62886
• Sterimol/L: 18.6728

Surface and Volume Properties

• Accessible surface: 687.089
• Positive charged surface: 463.787
• Negative charged surface: 223.301
• Volume: 372
• Hydrophobic surface: 505.811
• Hydrophilic surface: 181.278

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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