PUBCHEM-ZINC03924673

MMsINC code: MMs03084702

• Type: Neutral
• Formula: C₂₀H₃₄N₂O₆
• SMILES: O1CC1(C(=O)C(NC(=O)C(NC(=O)CCCCC(C)C)CO)CC(C)=C)CO
• InChI: InChI=1/C20H34N2O6/c1-13(2)7-5-6-8-17(25)21-16(10-23)19(27)22-15(9-14(3)4)18(26)20(11-24)12-28-20/h13,15-16,23-24H,3,5-12H2,1-2,4H3,(H,21,25)(H,22,27)/t15-,16-,20+/m0/s1

Potential Energy
Epot(MMFF94)=81.4252 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.5 g/mol
• logS: -3.96066
• SlogP: 0.4613
• Reactive groups: 1

Topological Properties

• Globularity: 0.0357691
• Sterimol/B1: 3.26509
• Sterimol/B2: 4.0322
• Sterimol/B3: 4.98363
• Sterimol/B4: 5.79949
• Sterimol/L: 21.8659

Surface and Volume Properties

• Accessible surface: 730.99
• Positive charged surface: 520.676
• Negative charged surface: 210.314
• Volume: 399.875
• Hydrophobic surface: 484.998
• Hydrophilic surface: 245.992

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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