ENAMINE-ZINC05262686

MMsINC code: MMs01604036

• Type: Neutral
• Formula: C₂₁H₂₈N₂O₄
• SMILES: O(C(=O)c1[nH]c(C)c(C(O)C)c1C)CC(=O)NC(CCC)c1ccccc1
• InChI: InChI=1/C21H28N2O4/c1-5-9-17(16-10-7-6-8-11-16)23-18(25)12-27-21(26)20-13(2)19(15(4)24)14(3)22-20/h6-8,10-11,15,17,22,24H,5,9,12H2,1-4H3,(H,23,25)/t15-,17+/m0/s1

Potential Energy
Epot(MMFF94)=68.3263 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.465 g/mol
• logS: -3.91951
• SlogP: 3.69024
• Reactive groups: 0

Topological Properties

• Globularity: 0.0568353
• Sterimol/B1: 2.1299
• Sterimol/B2: 2.47334
• Sterimol/B3: 5.83627
• Sterimol/B4: 8.35092
• Sterimol/L: 20.0019

Surface and Volume Properties

• Accessible surface: 689.978
• Positive charged surface: 438.687
• Negative charged surface: 251.291
• Volume: 373.625
• Hydrophobic surface: 514.807
• Hydrophilic surface: 175.171

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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