PUBCHEM-ZINC05962840

MMsINC code: MMs03463127

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₆
• SMILES: OC(NO)C(CC(C)C)C(=O)NC(CC(O)=O)C(=O)NCc1ccccc1
• InChI: InChI=1/C18H27N3O6/c1-11(2)8-13(17(25)21-27)16(24)20-14(9-15(22)23)18(26)19-10-12-6-4-3-5-7-12/h3-7,11,13-14,17,21,25,27H,8-10H2,1-2H3,(H,19,26)(H,20,24)(H,22,23)/t13-,14-,17+/m0/s1

Potential Energy
Epot(MMFF94)=68.5744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.429 g/mol
• logS: -2.38363
• SlogP: 0.4882
• Reactive groups: 0

Topological Properties

• Globularity: 0.0862734
• Sterimol/B1: 2.6426
• Sterimol/B2: 2.82241
• Sterimol/B3: 5.25029
• Sterimol/B4: 7.96485
• Sterimol/L: 17.5424

Surface and Volume Properties

• Accessible surface: 664.954
• Positive charged surface: 432.098
• Negative charged surface: 232.856
• Volume: 360.25
• Hydrophobic surface: 382.736
• Hydrophilic surface: 282.218

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0