ENAMINE-ZINC06586339

MMsINC code: MMs01678417

• Type: Neutral
• Formula: C₂₄H₂₉NO₃
• SMILES: O(C(=O)Cc1ccc(cc1)-c1ccccc1)CC(=O)NC1CCCC(C)C1C
• InChI: InChI=1/C24H29NO3/c1-17-7-6-10-22(18(17)2)25-23(26)16-28-24(27)15-19-11-13-21(14-12-19)20-8-4-3-5-9-20/h3-5,8-9,11-14,17-18,22H,6-7,10,15-16H2,1-2H3,(H,25,26)/t17-,18-,22+/m1/s1

Potential Energy
Epot(MMFF94)=102.636 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.5 g/mol
• logS: -6.61516
• SlogP: 4.38017
• Reactive groups: 1

Topological Properties

• Globularity: 0.0337231
• Sterimol/B1: 2.31647
• Sterimol/B2: 3.75866
• Sterimol/B3: 4.26964
• Sterimol/B4: 5.8616
• Sterimol/L: 23.1786

Surface and Volume Properties

• Accessible surface: 708.193
• Positive charged surface: 444.856
• Negative charged surface: 252.27
• Volume: 388.75
• Hydrophobic surface: 595.358
• Hydrophilic surface: 112.835

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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