PUBCHEM-ZINC06635901

MMsINC code: MMs03832214

• Type: Neutral
• Formula: C₁₈H₂₈N₂O₃
• SMILES: OC(=O)C(NC(=O)NCC(CCCC)CC)Cc1ccccc1
• InChI: InChI=1/C18H28N2O3/c1-3-5-9-14(4-2)13-19-18(23)20-16(17(21)22)12-15-10-7-6-8-11-15/h6-8,10-11,14,16H,3-5,9,12-13H2,1-2H3,(H,21,22)(H2,19,20,23)/t14-,16+/m0/s1

Potential Energy
Epot(MMFF94)=22.8885 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.433 g/mol
• logS: -4.22117
• SlogP: 3.19787
• Reactive groups: 1

Topological Properties

• Globularity: 0.141517
• Sterimol/B1: 2.80996
• Sterimol/B2: 2.93876
• Sterimol/B3: 5.90675
• Sterimol/B4: 7.9451
• Sterimol/L: 14.7892

Surface and Volume Properties

• Accessible surface: 641.891
• Positive charged surface: 428.565
• Negative charged surface: 213.326
• Volume: 332.5
• Hydrophobic surface: 468.111
• Hydrophilic surface: 173.78

Pharmacophoric Properties

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