ENAMINE-ZINC03397360

MMsINC code: MMs01417940

• Type: Neutral
• Formula: C₂₁H₂₃NO₅
• SMILES: O(C)c1c(cccc1OC)C(OCC(=O)NC1CCCc2c1cccc2)=O
• InChI: InChI=1/C21H23NO5/c1-25-18-12-6-10-16(20(18)26-2)21(24)27-13-19(23)22-17-11-5-8-14-7-3-4-9-15(14)17/h3-4,6-7,9-10,12,17H,5,8,11,13H2,1-2H3,(H,22,23)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=111.075 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.417 g/mol
• logS: -4.7087
• SlogP: 3.14987
• Reactive groups: 0

Topological Properties

• Globularity: 0.0644879
• Sterimol/B1: 3.6022
• Sterimol/B2: 4.53407
• Sterimol/B3: 4.73484
• Sterimol/B4: 4.92425
• Sterimol/L: 19.6177

Surface and Volume Properties

• Accessible surface: 651.607
• Positive charged surface: 467.747
• Negative charged surface: 183.86
• Volume: 352.25
• Hydrophobic surface: 574.159
• Hydrophilic surface: 77.448

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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