ENAMINE-ZINC03442834

MMsINC code: MMs01445284

• Type: Neutral
• Formula: C₁₇H₂₃NO₃
• SMILES: O(C(=O)c1cc(ccc1)C)CC(=O)NC1CCCCC1C
• InChI: InChI=1/C17H23NO3/c1-12-6-5-8-14(10-12)17(20)21-11-16(19)18-15-9-4-3-7-13(15)2/h5-6,8,10,13,15H,3-4,7,9,11H2,1-2H3,(H,18,19)/t13-,15-/m1/s1

Potential Energy
Epot(MMFF94)=51.6491 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 289.375 g/mol
• logS: -4.08601
• SlogP: 2.84672
• Reactive groups: 0

Topological Properties

• Globularity: 0.0379098
• Sterimol/B1: 3.10875
• Sterimol/B2: 3.5656
• Sterimol/B3: 4.04016
• Sterimol/B4: 4.79894
• Sterimol/L: 18.3759

Surface and Volume Properties

• Accessible surface: 573.949
• Positive charged surface: 383.618
• Negative charged surface: 190.331
• Volume: 298.625
• Hydrophobic surface: 477.349
• Hydrophilic surface: 96.6

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