ENAMINE-ZINC03387748

MMsINC code: MMs01411745

• Type: Neutral
• Formula: C₂₂H₂₇NO₃
• SMILES: O(CCCC(=O)NC1CCCc2c1cccc2)c1ccccc1OCC
• InChI: InChI=1/C22H27NO3/c1-2-25-20-13-5-6-14-21(20)26-16-8-15-22(24)23-19-12-7-10-17-9-3-4-11-18(17)19/h3-6,9,11,13-14,19H,2,7-8,10,12,15-16H2,1H3,(H,23,24)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=81.4466 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.462 g/mol
• logS: -4.73787
• SlogP: 4.53357
• Reactive groups: 0

Topological Properties

• Globularity: 0.0562697
• Sterimol/B1: 2.07237
• Sterimol/B2: 2.45485
• Sterimol/B3: 5.73807
• Sterimol/B4: 8.26098
• Sterimol/L: 18.5848

Surface and Volume Properties

• Accessible surface: 679.803
• Positive charged surface: 466.853
• Negative charged surface: 212.95
• Volume: 364.375
• Hydrophobic surface: 610.458
• Hydrophilic surface: 69.345

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1