NCID-ZINC05208943

MMsINC code: MMs02449407

• Type: Neutral
• Formula: C₁₆H₂₃NO₃
• SMILES: O1C(C)C(O)C(N)CC1OC1CCCc2c1cccc2
• InChI: InChI=1/C16H23NO3/c1-10-16(18)13(17)9-15(19-10)20-14-8-4-6-11-5-2-3-7-12(11)14/h2-3,5,7,10,13-16,18H,4,6,8-9,17H2,1H3/t10-,13-,14-,15+,16+/m1/s1

Potential Energy
Epot(MMFF94)=55.5599 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 277.364 g/mol
• logS: -2.59195
• SlogP: 1.99917
• Reactive groups: 0

Topological Properties

• Globularity: 0.156363
• Sterimol/B1: 2.26557
• Sterimol/B2: 3.79482
• Sterimol/B3: 5.93164
• Sterimol/B4: 6.20093
• Sterimol/L: 13.725

Surface and Volume Properties

• Accessible surface: 524.944
• Positive charged surface: 373.521
• Negative charged surface: 151.423
• Volume: 278.375
• Hydrophobic surface: 412.707
• Hydrophilic surface: 112.237

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1