VITASM-ZINC04704346

MMsINC code: MMs03958907

• Type: Neutral
• Formula: C₂₂H₃₂N₂O₄
• SMILES: O(C(=O)C(NC(=O)CC(CC(=O)NC1CCCCC1)C)Cc1ccccc1)C
• InChI: InChI=1/C22H32N2O4/c1-16(13-20(25)23-18-11-7-4-8-12-18)14-21(26)24-19(22(27)28-2)15-17-9-5-3-6-10-17/h3,5-6,9-10,16,18-19H,4,7-8,11-15H2,1-2H3,(H,23,25)(H,24,26)/t16-,19+/m0/s1

Potential Energy
Epot(MMFF94)=66.8599 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.508 g/mol
• logS: -4.12519
• SlogP: 2.75207
• Reactive groups: 0

Topological Properties

• Globularity: 0.049779
• Sterimol/B1: 2.63987
• Sterimol/B2: 4.5801
• Sterimol/B3: 5.84971
• Sterimol/B4: 7.1142
• Sterimol/L: 18.6253

Surface and Volume Properties

• Accessible surface: 721.319
• Positive charged surface: 524.132
• Negative charged surface: 197.187
• Volume: 395.375
• Hydrophobic surface: 615.992
• Hydrophilic surface: 105.327

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