IBS-ZINC00541163

MMsINC code: MMs01750943

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₃
• SMILES: OC(=O)C(NC(=O)NC1CCCCC1C)Cc1ccccc1
• InChI: InChI=1/C17H24N2O3/c1-12-7-5-6-10-14(12)18-17(22)19-15(16(20)21)11-13-8-3-2-4-9-13/h2-4,8-9,12,14-15H,5-7,10-11H2,1H3,(H,20,21)(H2,18,19,22)/t12-,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=25.0482 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.39 g/mol
• logS: -3.10245
• SlogP: 2.56017
• Reactive groups: 1

Topological Properties

• Globularity: 0.12241
• Sterimol/B1: 2.85273
• Sterimol/B2: 4.25908
• Sterimol/B3: 4.51883
• Sterimol/B4: 7.55571
• Sterimol/L: 12.5647

Surface and Volume Properties

• Accessible surface: 554.558
• Positive charged surface: 364.035
• Negative charged surface: 190.523
• Volume: 306.375
• Hydrophobic surface: 421.747
• Hydrophilic surface: 132.811

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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