PUBCHEM-ZINC06145277

MMsINC code: MMs03562504

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₃
• SMILES: O(C(=O)C1CC1C(NC(=O)C1NCCCC1)c1ccccc1)C
• InChI: InChI=1/C18H24N2O3/c1-23-18(22)14-11-13(14)16(12-7-3-2-4-8-12)20-17(21)15-9-5-6-10-19-15/h2-4,7-8,13-16,19H,5-6,9-11H2,1H3,(H,20,21)/t13-,14-,15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=58.7782 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.401 g/mol
• logS: -2.64369
• SlogP: 1.8906
• Reactive groups: 0

Topological Properties

• Globularity: 0.0781889
• Sterimol/B1: 2.83339
• Sterimol/B2: 3.20175
• Sterimol/B3: 4.29741
• Sterimol/B4: 8.19874
• Sterimol/L: 17.3255

Surface and Volume Properties

• Accessible surface: 600.229
• Positive charged surface: 428.834
• Negative charged surface: 171.395
• Volume: 320.625
• Hydrophobic surface: 492.902
• Hydrophilic surface: 107.327

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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