CHEMBRIDGE-ZINC04964869

MMsINC code: MMs00816182

• Type: Neutral
• Formula: C₁₅H₂₁NO₄
• SMILES: o1cccc1CNC(=O)C1CCC(C(O)=O)(C)C1(C)C
• InChI: InChI=1/C15H21NO4/c1-14(2)11(6-7-15(14,3)13(18)19)12(17)16-9-10-5-4-8-20-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,16,17)(H,18,19)/t11-,15+/m1/s1

Potential Energy
Epot(MMFF94)=68.9565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 279.336 g/mol
• logS: -2.77774
• SlogP: 2.6893
• Reactive groups: 0

Topological Properties

• Globularity: 0.147306
• Sterimol/B1: 2.13126
• Sterimol/B2: 3.8357
• Sterimol/B3: 4.98869
• Sterimol/B4: 6.34953
• Sterimol/L: 14.6165

Surface and Volume Properties

• Accessible surface: 490.495
• Positive charged surface: 295.858
• Negative charged surface: 194.637
• Volume: 269.125
• Hydrophobic surface: 333.354
• Hydrophilic surface: 157.141

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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