PUBCHEM-ZINC06416752

MMsINC code: MMs03717813

• Type: Neutral
• Formula: C₂₁H₃₄N₂O₅
• SMILES: O1CC(NC(=O)C(C\C=C\CCCCC1=O)CC(=O)NC1(CCCC1)CO)C
• InChI: InChI=1/C21H34N2O5/c1-16-14-28-19(26)10-6-4-2-3-5-9-17(20(27)22-16)13-18(25)23-21(15-24)11-7-8-12-21/h3,5,16-17,24H,2,4,6-15H2,1H3,(H,22,27)(H,23,25)/b5-3+/t16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=64.3591 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.512 g/mol
• logS: -2.3937
• SlogP: 1.9822
• Reactive groups: 0

Topological Properties

• Globularity: 0.0778084
• Sterimol/B1: 2.44936
• Sterimol/B2: 3.2146
• Sterimol/B3: 4.63874
• Sterimol/B4: 8.29988
• Sterimol/L: 17.1701

Surface and Volume Properties

• Accessible surface: 638.776
• Positive charged surface: 475.634
• Negative charged surface: 163.142
• Volume: 393.125
• Hydrophobic surface: 491.43
• Hydrophilic surface: 147.346

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