PUBCHEM-ZINC06273440

MMsINC code: MMs03652220

• Type: Neutral
• Formula: C₁₇H₂₆N₂O₃
• SMILES: OC(=O)C(NC(=O)NC(CCCCC)C)Cc1ccccc1
• InChI: InChI=1/C17H26N2O3/c1-3-4-6-9-13(2)18-17(22)19-15(16(20)21)12-14-10-7-5-8-11-14/h5,7-8,10-11,13,15H,3-4,6,9,12H2,1-2H3,(H,20,21)(H2,18,19,22)/t13-,15-/m0/s1

Potential Energy
Epot(MMFF94)=15.2465 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 306.406 g/mol
• logS: -3.83139
• SlogP: 2.95027
• Reactive groups: 1

Topological Properties

• Globularity: 0.0716816
• Sterimol/B1: 3.16816
• Sterimol/B2: 3.79939
• Sterimol/B3: 4.35362
• Sterimol/B4: 7.9073
• Sterimol/L: 15.1387

Surface and Volume Properties

• Accessible surface: 602.874
• Positive charged surface: 403.529
• Negative charged surface: 199.346
• Volume: 319.25
• Hydrophobic surface: 434.044
• Hydrophilic surface: 168.83

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