NCID-ZINC05722649

MMsINC code: MMs02489490

• Type: Neutral
• Formula: C₁₈H₁₉ClO₄
• SMILES: Clc1cc(ccc1)\C=C(/C(=O)C1CC(CCC1)C)\C(=O)C(O)=O
• InChI: InChI=1/C18H19ClO4/c1-11-4-2-6-13(8-11)16(20)15(17(21)18(22)23)10-12-5-3-7-14(19)9-12/h3,5,7,9-11,13H,2,4,6,8H2,1H3,(H,22,23)/b15-10-/t11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=97.4154 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.799 g/mol
• logS: -5.63642
• SlogP: 3.7725
• Reactive groups: 1

Topological Properties

• Globularity: 0.0913688
• Sterimol/B1: 2.55667
• Sterimol/B2: 2.97365
• Sterimol/B3: 5.24277
• Sterimol/B4: 7.05524
• Sterimol/L: 15.0733

Surface and Volume Properties

• Accessible surface: 545.406
• Positive charged surface: 295.769
• Negative charged surface: 249.636
• Volume: 306.25
• Hydrophobic surface: 416.977
• Hydrophilic surface: 128.429

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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