CHEMBLOCK-ZINC06668247

MMsINC code: MMs00582469

• Type: Neutral
• Formula: C₁₉H₂₂N₂O₅
• SMILES: O(C(=O)N1CCCc2cc(NC(=O)C3CC=CCC3C(O)=O)ccc12)C
• InChI: InChI=1/C19H22N2O5/c1-26-19(25)21-10-4-5-12-11-13(8-9-16(12)21)20-17(22)14-6-2-3-7-15(14)18(23)24/h2-3,8-9,11,14-15H,4-7,10H2,1H3,(H,20,22)(H,23,24)/t14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=66.289 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.394 g/mol
• logS: -2.07283
• SlogP: 2.81107
• Reactive groups: 0

Topological Properties

• Globularity: 0.0910583
• Sterimol/B1: 3.19168
• Sterimol/B2: 4.05311
• Sterimol/B3: 5.34135
• Sterimol/B4: 6.26447
• Sterimol/L: 16.7254

Surface and Volume Properties

• Accessible surface: 596.909
• Positive charged surface: 438.898
• Negative charged surface: 158.01
• Volume: 330
• Hydrophobic surface: 442.703
• Hydrophilic surface: 154.206

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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