PUBCHEM-ZINC05962776

MMsINC code: MMs03463050

• Type: Neutral
• Formula: C₁₈H₂₉N₃O₄
• SMILES: OC(NO)CC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC
• InChI: InChI=1/C18H29N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-16,21-22,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)/t14-,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=98.0062 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.447 g/mol
• logS: -2.76911
• SlogP: 0.80947
• Reactive groups: 0

Topological Properties

• Globularity: 0.101501
• Sterimol/B1: 3.27986
• Sterimol/B2: 3.67879
• Sterimol/B3: 3.6818
• Sterimol/B4: 9.19823
• Sterimol/L: 14.8609

Surface and Volume Properties

• Accessible surface: 586.759
• Positive charged surface: 408.898
• Negative charged surface: 177.861
• Volume: 348.125
• Hydrophobic surface: 383.91
• Hydrophilic surface: 202.849

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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