PUBCHEM-ZINC02795036

MMsINC code: MMs02928533

• Type: Neutral
• Formula: C₂₁H₂₀N₂O₅
• SMILES: O1CCCC1CNC(=O)\C(=C/c1oc(cc1)-c1cccc(C(O)=O)c1C)\C#N
• InChI: InChI=1/C21H20N2O5/c1-13-17(5-2-6-18(13)21(25)26)19-8-7-15(28-19)10-14(11-22)20(24)23-12-16-4-3-9-27-16/h2,5-8,10,16H,3-4,9,12H2,1H3,(H,23,24)(H,25,26)/b14-10-/t16-/m1/s1

Potential Energy
Epot(MMFF94)=91.3645 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.4 g/mol
• logS: -5.70888
• SlogP: 3.1554
• Reactive groups: 0

Topological Properties

• Globularity: 0.152644
• Sterimol/B1: 2.46472
• Sterimol/B2: 5.63794
• Sterimol/B3: 6.37504
• Sterimol/B4: 6.46218
• Sterimol/L: 14.2617

Surface and Volume Properties

• Accessible surface: 657.722
• Positive charged surface: 420.162
• Negative charged surface: 237.56
• Volume: 356.75
• Hydrophobic surface: 470.811
• Hydrophilic surface: 186.911

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1