NANOSIN-ZINC04428096

MMsINC code: MMs02207432

• Type: Neutral
• Formula: C₂₂H₃₄N₂O₆
• SMILES: O(C(=O)C(NC(=O)CC12CC3(CC(C1)CC(C2)C3)CC(=O)NC(C(OC)=O)C)C)C
• InChI: InChI=1/C22H34N2O6/c1-13(19(27)29-3)23-17(25)10-21-6-15-5-16(7-21)9-22(8-15,12-21)11-18(26)24-14(2)20(28)30-4/h13-16H,5-12H2,1-4H3,(H,23,25)(H,24,26)/t13-,14-,15-,16+,21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=114.923 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.522 g/mol
• logS: -5.38946
• SlogP: 1.7086
• Reactive groups: 0

Topological Properties

• Globularity: 0.0498752
• Sterimol/B1: 2.08074
• Sterimol/B2: 4.03694
• Sterimol/B3: 4.09947
• Sterimol/B4: 5.41768
• Sterimol/L: 24.0346

Surface and Volume Properties

• Accessible surface: 718.805
• Positive charged surface: 570.226
• Negative charged surface: 148.579
• Volume: 405.375
• Hydrophobic surface: 556.375
• Hydrophilic surface: 162.43

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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