PUBCHEM-ZINC06016315

MMsINC code: MMs03492245

• Type: Neutral
• Formula: C₁₉H₂₃NO₄
• SMILES: OC=1CC(C=C(NC(C(O)=O)C)C=1C(=O)CCC)c1ccccc1
• InChI: InChI=1/C19H23NO4/c1-3-7-16(21)18-15(20-12(2)19(23)24)10-14(11-17(18)22)13-8-5-4-6-9-13/h4-6,8-10,12,14,20,22H,3,7,11H2,1-2H3,(H,23,24)/t12-,14-/m0/s1

Potential Energy
Epot(MMFF94)=107.044 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.396 g/mol
• logS: -3.23178
• SlogP: 3.3018
• Reactive groups: 1

Topological Properties

• Globularity: 0.333675
• Sterimol/B1: 2.37403
• Sterimol/B2: 2.96367
• Sterimol/B3: 5.86513
• Sterimol/B4: 9.73178
• Sterimol/L: 13.1555

Surface and Volume Properties

• Accessible surface: 573.377
• Positive charged surface: 349.406
• Negative charged surface: 223.971
• Volume: 322.5
• Hydrophobic surface: 372.634
• Hydrophilic surface: 200.743

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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