PUBCHEM-ZINC06145273

MMsINC code: MMs03562498

• Type: Neutral
• Formula: C₁₇H₂₂N₂O₃
• SMILES: O(C(=O)C1CC1C(NC(=O)C1NCCC1)c1ccccc1)C
• InChI: InChI=1/C17H22N2O3/c1-22-17(21)13-10-12(13)15(11-6-3-2-4-7-11)19-16(20)14-8-5-9-18-14/h2-4,6-7,12-15,18H,5,8-10H2,1H3,(H,19,20)/t12-,13+,14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=84.8267 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.374 g/mol
• logS: -2.44192
• SlogP: 1.5005
• Reactive groups: 0

Topological Properties

• Globularity: 0.141362
• Sterimol/B1: 2.44342
• Sterimol/B2: 3.26528
• Sterimol/B3: 3.82431
• Sterimol/B4: 9.47309
• Sterimol/L: 12.5359

Surface and Volume Properties

• Accessible surface: 549.301
• Positive charged surface: 400.872
• Negative charged surface: 148.429
• Volume: 301.375
• Hydrophobic surface: 464.059
• Hydrophilic surface: 85.242

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