VITASM-ZINC04704344

MMsINC code: MMs03958905

• 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)=66.9531 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: 0.03987
• Sterimol/B1: 3.40889
• Sterimol/B2: 3.94438
• Sterimol/B3: 4.47301
• Sterimol/B4: 8.50625
• Sterimol/L: 18.7414

Surface and Volume Properties

• Accessible surface: 722.094
• Positive charged surface: 525.908
• Negative charged surface: 196.186
• Volume: 394.5
• Hydrophobic surface: 615.844
• Hydrophilic surface: 106.25

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