ENAMINE-ZINC04247174

MMsINC code: MMs01536956

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₄
• SMILES: o1cccc1CNc1ccccc1C(OCC(=O)NC1CCCCC1C)=O
• InChI: InChI=1/C21H26N2O4/c1-15-7-2-4-10-18(15)23-20(24)14-27-21(25)17-9-3-5-11-19(17)22-13-16-8-6-12-26-16/h3,5-6,8-9,11-12,15,18,22H,2,4,7,10,13-14H2,1H3,(H,23,24)/t15-,18+/m0/s1

Potential Energy
Epot(MMFF94)=81.5347 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.449 g/mol
• logS: -4.92802
• SlogP: 4.0098
• Reactive groups: 0

Topological Properties

• Globularity: 0.0622529
• Sterimol/B1: 1.99217
• Sterimol/B2: 5.93969
• Sterimol/B3: 6.84861
• Sterimol/B4: 7.07086
• Sterimol/L: 16.5226

Surface and Volume Properties

• Accessible surface: 678.051
• Positive charged surface: 427.72
• Negative charged surface: 250.331
• Volume: 365
• Hydrophobic surface: 573.697
• Hydrophilic surface: 104.354

Pharmacophoric Properties

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