CHEMBRIDGE-ZINC04820638

MMsINC code: MMs00792816

• Type: Neutral
• Formula: C₂₂H₂₀ClNO₅
• SMILES: Clc1c2NC(C3C(c2c(cc1)C(O)=O)C=CC3)c1ccc(OCC(OC)=O)cc1
• InChI: InChI=1/C22H20ClNO5/c1-28-18(25)11-29-13-7-5-12(6-8-13)20-15-4-2-3-14(15)19-16(22(26)27)9-10-17(23)21(19)24-20/h2-3,5-10,14-15,20,24H,4,11H2,1H3,(H,26,27)/t14-,15-,20-/m0/s1

Potential Energy
Epot(MMFF94)=182.396 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.857 g/mol
• logS: -4.78282
• SlogP: 4.512
• Reactive groups: 1

Topological Properties

• Globularity: 0.184059
• Sterimol/B1: 4.10761
• Sterimol/B2: 4.29977
• Sterimol/B3: 6.49941
• Sterimol/B4: 6.65075
• Sterimol/L: 15.593

Surface and Volume Properties

• Accessible surface: 631.691
• Positive charged surface: 372.62
• Negative charged surface: 259.071
• Volume: 362.75
• Hydrophobic surface: 455.006
• Hydrophilic surface: 176.685

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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