ENAMINE-ZINC06566132

MMsINC code: MMs01675172

• Type: Neutral
• Formula: C₂₃H₂₇NO₃
• SMILES: O(C(=O)Cc1ccc(cc1)-c1ccccc1)CC(=O)NC1CCCCC1C
• InChI: InChI=1/C23H27NO3/c1-17-7-5-6-10-21(17)24-22(25)16-27-23(26)15-18-11-13-20(14-12-18)19-8-3-2-4-9-19/h2-4,8-9,11-14,17,21H,5-7,10,15-16H2,1H3,(H,24,25)/t17-,21-/m0/s1

Potential Energy
Epot(MMFF94)=84.3117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.473 g/mol
• logS: -6.09994
• SlogP: 4.13417
• Reactive groups: 1

Topological Properties

• Globularity: 0.0296919
• Sterimol/B1: 2.20602
• Sterimol/B2: 3.22517
• Sterimol/B3: 4.47726
• Sterimol/B4: 6.55551
• Sterimol/L: 22.75

Surface and Volume Properties

• Accessible surface: 696.765
• Positive charged surface: 438.612
• Negative charged surface: 246.265
• Volume: 373.125
• Hydrophobic surface: 601.499
• Hydrophilic surface: 95.266

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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