VITASM-ZINC04704307

MMsINC code: MMs03958863

• Type: Neutral
• Formula: C₂₂H₃₄N₂O₄
• SMILES: O(C(=O)C(NC(=O)CCC(=O)NC(CCCCCC)C)Cc1ccccc1)C
• InChI: InChI=1/C22H34N2O4/c1-4-5-6-8-11-17(2)23-20(25)14-15-21(26)24-19(22(27)28-3)16-18-12-9-7-10-13-18/h7,9-10,12-13,17,19H,4-6,8,11,14-16H2,1-3H3,(H,23,25)(H,24,26)/t17-,19+/m0/s1

Potential Energy
Epot(MMFF94)=46.1527 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.524 g/mol
• logS: -4.85413
• SlogP: 3.14217
• Reactive groups: 0

Topological Properties

• Globularity: 0.0744844
• Sterimol/B1: 3.09897
• Sterimol/B2: 3.47893
• Sterimol/B3: 6.0386
• Sterimol/B4: 9.18028
• Sterimol/L: 19.4218

Surface and Volume Properties

• Accessible surface: 771.747
• Positive charged surface: 554.564
• Negative charged surface: 217.183
• Volume: 407
• Hydrophobic surface: 633.416
• Hydrophilic surface: 138.331

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