CHEMDIV-ZINC04675971

MMsINC code: MMs00941483

• Type: Neutral
• Formula: C₁₆H₂₁NO₃
• SMILES: OC(=O)c1ccccc1C(=O)NC1CCCC(C)C1C
• InChI: InChI=1/C16H21NO3/c1-10-6-5-9-14(11(10)2)17-15(18)12-7-3-4-8-13(12)16(19)20/h3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H,17,18)(H,19,20)/t10-,11+,14+/m0/s1

Potential Energy
Epot(MMFF94)=54.8146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 275.348 g/mol
• logS: -3.68854
• SlogP: 2.9393
• Reactive groups: 0

Topological Properties

• Globularity: 0.129499
• Sterimol/B1: 2.29847
• Sterimol/B2: 3.67498
• Sterimol/B3: 5.02816
• Sterimol/B4: 5.14998
• Sterimol/L: 14.5714

Surface and Volume Properties

• Accessible surface: 505.709
• Positive charged surface: 332.806
• Negative charged surface: 172.904
• Volume: 275.125
• Hydrophobic surface: 364.424
• Hydrophilic surface: 141.285

Pharmacophoric Properties

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