PUBCHEM-ZINC06267357

MMsINC code: MMs03648448

• Type: Neutral
• Formula: C₁₉H₃₀N₂O₆
• SMILES: OC(=O)C1CCCCC1C(=O)NC(CNC(=O)C1CCCCC1C(O)=O)C
• InChI: InChI=1/C19H30N2O6/c1-11(21-17(23)13-7-3-5-9-15(13)19(26)27)10-20-16(22)12-6-2-4-8-14(12)18(24)25/h11-15H,2-10H2,1H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27)/t11-,12+,13-,14+,15+/m1/s1

Potential Energy
Epot(MMFF94)=30.4 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.457 g/mol
• logS: -2.44613
• SlogP: 1.3893
• Reactive groups: 0

Topological Properties

• Globularity: 0.0897524
• Sterimol/B1: 2.355
• Sterimol/B2: 4.23612
• Sterimol/B3: 4.58865
• Sterimol/B4: 8.10509
• Sterimol/L: 16.5595

Surface and Volume Properties

• Accessible surface: 631.629
• Positive charged surface: 455.86
• Negative charged surface: 175.768
• Volume: 356.75
• Hydrophobic surface: 416.983
• Hydrophilic surface: 214.646

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1