NCID-ZINC04878900

MMsINC code: MMs02411753

• Type: Neutral
• Formula: C₂₂H₂₃NO₄
• SMILES: O(C)c1ccc(cc1)C1CCCC(C(=O)C(=O)NCc2ccccc2)C1=O
• InChI: InChI=1/C22H23NO4/c1-27-17-12-10-16(11-13-17)18-8-5-9-19(20(18)24)21(25)22(26)23-14-15-6-3-2-4-7-15/h2-4,6-7,10-13,18-19H,5,8-9,14H2,1H3,(H,23,26)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=78.7433 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.429 g/mol
• logS: -4.7721
• SlogP: 3.2999
• Reactive groups: 0

Topological Properties

• Globularity: 0.0535457
• Sterimol/B1: 3.04283
• Sterimol/B2: 3.39373
• Sterimol/B3: 4.43165
• Sterimol/B4: 6.2041
• Sterimol/L: 20.299

Surface and Volume Properties

• Accessible surface: 650.926
• Positive charged surface: 416.743
• Negative charged surface: 234.183
• Volume: 356.375
• Hydrophobic surface: 545.099
• Hydrophilic surface: 105.827

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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