ENAMINE-ZINC07001017

MMsINC code: MMs01718043

• Type: Ionized
• Formula: C₂₂H₂₂NO₅-
• SMILES: o1c2c(nc1/C(=C/c1cccc(OCC)c1OCCC)/CC(=O)[O-])cccc2
• InChI: InChI=1/C22H23NO5/c1-3-12-27-21-15(8-7-11-19(21)26-4-2)13-16(14-20(24)25)22-23-17-9-5-6-10-18(17)28-22/h5-11,13H,3-4,12,14H2,1-2H3,(H,24,25)/p-1/b16-13+

Potential Energy
Epot(MMFF94)=78.1464 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.42 g/mol
• logS: -5.19874
• SlogP: 3.6959
• Reactive groups: 0

Topological Properties

• Globularity: 0.082946
• Sterimol/B1: 2.29602
• Sterimol/B2: 3.50223
• Sterimol/B3: 4.36508
• Sterimol/B4: 10.6649
• Sterimol/L: 17.9844

Surface and Volume Properties

• Accessible surface: 676.654
• Positive charged surface: 421.657
• Negative charged surface: 254.997
• Volume: 369
• Hydrophobic surface: 525.658
• Hydrophilic surface: 150.996

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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