PUBCHEM-ZINC05685776

MMsINC code: MMs03347453

• Type: Ionized
• Formula: C₁₄H₁₈NO₄-
• SMILES: O1CCCC1CNC(=O)C1C2CC(C=C2)C1C(=O)[O-]
• InChI: InChI=1/C14H19NO4/c16-13(15-7-10-2-1-5-19-10)11-8-3-4-9(6-8)12(11)14(17)18/h3-4,8-12H,1-2,5-7H2,(H,15,16)(H,17,18)/p-1/t8-,9+,10-,11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=35.9144 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 264.301 g/mol
• logS: -1.05906
• SlogP: -0.5302
• Reactive groups: 0

Topological Properties

• Globularity: 0.11539
• Sterimol/B1: 3.47549
• Sterimol/B2: 3.61505
• Sterimol/B3: 3.81265
• Sterimol/B4: 5.17425
• Sterimol/L: 13.6648

Surface and Volume Properties

• Accessible surface: 467.857
• Positive charged surface: 331.531
• Negative charged surface: 136.327
• Volume: 247.75
• Hydrophobic surface: 335.825
• Hydrophilic surface: 132.032

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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