CHEMDIV-ZINC02486662

MMsINC code: MMs00880652

• Type: Neutral
• Formula: C₁₄H₁₉NO₄
• 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)/t8-,9+,10-,11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=55.6691 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 265.309 g/mol
• logS: -0.79861
• SlogP: 0.8045
• Reactive groups: 0

Topological Properties

• Globularity: 0.0915296
• Sterimol/B1: 3.71548
• Sterimol/B2: 3.88178
• Sterimol/B3: 4.53392
• Sterimol/B4: 5.25453
• Sterimol/L: 14.2467

Surface and Volume Properties

• Accessible surface: 491.953
• Positive charged surface: 366.488
• Negative charged surface: 125.464
• Volume: 252.5
• Hydrophobic surface: 345.27
• Hydrophilic surface: 146.683

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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