ASINEX-ZINC04012733

MMsINC code: MMs00296262

• Type: Neutral
• Formula: C₁₆H₂₁NO₄
• SMILES: o1cccc1CNC(=O)C1CCC12C(C(O)=O)(C)C2(C)C
• InChI: InChI=1/C16H21NO4/c1-14(2)15(3,13(19)20)16(14)7-6-11(16)12(18)17-9-10-5-4-8-21-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,18)(H,19,20)/t11-,15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=67.134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 291.347 g/mol
• logS: -3.19092
• SlogP: 2.6893
• Reactive groups: 0

Topological Properties

• Globularity: 0.181677
• Sterimol/B1: 2.4095
• Sterimol/B2: 2.59104
• Sterimol/B3: 5.56155
• Sterimol/B4: 6.50187
• Sterimol/L: 14.0989

Surface and Volume Properties

• Accessible surface: 512.427
• Positive charged surface: 255.109
• Negative charged surface: 174.423
• Volume: 283
• Hydrophobic surface: 390.959
• Hydrophilic surface: 121.468

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